Comparative studies on total energetics of nonequivalent hexagonal polytypes for group IV semiconductors and group III nitrides
We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with u...
Saved in:
| Published in | Journal of materials research Vol. 28; no. 1; pp. 7 - 16 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
New York, USA
Cambridge University Press
14.01.2013
Springer International Publishing Springer Nature B.V |
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length of L = 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up to L = 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar, Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds. |
|---|---|
| AbstractList | Abstract [PUBLICATION ABSTRACT] We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp 3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length of L = 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up to L = 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar, Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds. [PUBLICATION ABSTRACT] We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp 3 -bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length of L = 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up to L = 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar, Acta Crystallogr., Sect. A: Found. Crystallogr . 64 , 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds. We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length of L = 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up to L = 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar, Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds. |
| Author | Yashiro, Nobuyoshi Moriguchi, Koji Okada, Nobuhiro Kamei, Kazuhito Kusunoki, Kazuhiko |
| Author_xml | – sequence: 1 givenname: Koji surname: Moriguchi fullname: Moriguchi, Koji email: moriguch-kuj@sumitomometals.co.jp organization: Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan – sequence: 2 givenname: Kazuhito surname: Kamei fullname: Kamei, Kazuhito organization: Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan – sequence: 3 givenname: Kazuhiko surname: Kusunoki fullname: Kusunoki, Kazuhiko organization: Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan – sequence: 4 givenname: Nobuyoshi surname: Yashiro fullname: Yashiro, Nobuyoshi organization: Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan – sequence: 5 givenname: Nobuhiro surname: Okada fullname: Okada, Nobuhiro organization: Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan |
| BookMark | eNqFkE1LAzEQhoNUsK3e_AEBr25Nspv9OErxo1Dwol6X6WZ23dJNtkm22JN_3ZRW8CB4yBvIPPNO5p2QkTYaCbnmbMalzO7WnZ0JxkWQ9IyMBUuSSMYiHZExy_MkEgVPLsjEuTVjXLIsGZOvuel6sODbHVLnB9Wio0ZTbzxsKGq0Dfq2Cm81PUzbDu0ONqg9_cBPaIwOVG82e7_vQ2NtLG2sGXq6eKcOu7YyWg2VN9ZR0OqntlhQ3XrbKnSX5LyGjcOr0z0lb48Pr_PnaPnytJjfL6MqYamPVnkOUOOKCaigYnUscixUOLUqJAMsMFZxsqoyEWdpIblIQaUgcyVrBFRZPCU3R9_emu2AzpdrM9jwe1dykRdJKmXBA3V7pCprnLNYl71tO7D7krPyEHEZIi4PEQdJAx4dcRcw3aD9Zfo3PzvZQ7cK6zf4T8M3SaCTCQ |
| CODEN | JMREEE |
| CitedBy_id | crossref_primary_10_1557_s43580_021_00054_9 crossref_primary_10_1557_s43580_021_00044_x crossref_primary_10_1557_s43580_023_00755_3 crossref_primary_10_7791_jspmee_2_96 crossref_primary_10_1063_5_0166149 |
| Cites_doi | 10.1103/PhysRevB.71.075203 10.1103/PhysRevB.56.7404 10.1111/j.1151-2916.1991.tb06811.x 10.1088/0953-8984/9/39/007 10.1107/S0365110X54000837 10.1103/PhysRevB.46.10086 10.1107/S010876730801461X 10.1103/PhysRevLett.77.3865 10.1016/0146-3535(83)90034-5 10.1088/0022-3719/21/6/012 10.1002/1521-3951(199707)202:1<5::AID-PSSB5>3.0.CO;2-L 10.1103/PhysRevB.57.2647 10.1143/JPSJ.77.084703 10.1103/PhysRevB.66.075201 10.1063/1.366393 10.1103/PhysRevB.64.045208 10.1016/j.ssc.2005.06.024 10.1103/PhysRevB.13.5188 10.1103/PhysRevB.57.12017 10.1103/PhysRevB.41.7892 10.1103/PhysRevB.49.4485 10.1088/0953-8984/2/23/002 10.1103/PhysRevB.50.17037 10.1524/zkri.220.5.567.65075 |
| ContentType | Journal Article |
| Copyright | Copyright © Materials Research Society 2012 The Materials Research Society 2012 |
| Copyright_xml | – notice: Copyright © Materials Research Society 2012 – notice: The Materials Research Society 2012 |
| DBID | AAYXX CITATION 0U~ 1-H 3V. 7SR 7WY 7WZ 7XB 87Z 8BQ 8FD 8FE 8FG 8FK 8FL ABJCF ABUWG AFKRA BENPR BEZIV BGLVJ CCPQU D1I DWQXO FRNLG F~G HCIFZ JG9 K60 K6~ KB. L.- L.0 M0C PDBOC PQBIZ PQBZA PQEST PQQKQ PQUKI Q9U S0W |
| DOI | 10.1557/jmr.2012.206 |
| DatabaseName | CrossRef Global News & ABI/Inform Professional Trade PRO ProQuest Central (Corporate) Engineered Materials Abstracts ABI/INFORM Collection ABI/INFORM Global (PDF only) ProQuest Central (purchase pre-March 2016) ABI/INFORM Collection METADEX Technology Research Database ProQuest SciTech Collection ProQuest Technology Collection ProQuest Central (Alumni) (purchase pre-March 2016) ABI/INFORM Collection (Alumni Edition) Materials Science & Engineering Collection ProQuest Central (Alumni) ProQuest Central AUTh Library subscriptions: ProQuest Central Business Premium Collection Technology Collection ProQuest One Community College ProQuest Materials Science Collection ProQuest Central Korea Business Premium Collection (Alumni) ABI/INFORM Global (Corporate) SciTech Premium Collection Materials Research Database ProQuest Business Collection (Alumni Edition) ProQuest Business Collection Materials Science Database ABI/INFORM Professional Advanced ABI/INFORM Professional Standard ABI/INFORM Global Materials Science Collection ProQuest One Business ProQuest One Business (Alumni) ProQuest One Academic Eastern Edition (DO NOT USE) ProQuest One Academic ProQuest One Academic UKI Edition ProQuest Central Basic DELNET Engineering & Technology Collection |
| DatabaseTitle | CrossRef Materials Research Database ABI/INFORM Global (Corporate) ProQuest Business Collection (Alumni Edition) ProQuest One Business Technology Collection Technology Research Database Materials Science Collection ProQuest Central (Alumni Edition) SciTech Premium Collection ProQuest One Community College Trade PRO ABI/INFORM Complete ProQuest Central Global News & ABI/Inform Professional ABI/INFORM Professional Advanced Engineered Materials Abstracts ABI/INFORM Professional Standard ProQuest Central Korea Materials Science Database ABI/INFORM Complete (Alumni Edition) ProQuest Materials Science Collection Business Premium Collection ABI/INFORM Global ABI/INFORM Global (Alumni Edition) ProQuest Central Basic ProQuest One Academic Eastern Edition ProQuest Technology Collection ProQuest SciTech Collection ProQuest Business Collection METADEX ProQuest One Academic UKI Edition ProQuest DELNET Engineering and Technology Collection Materials Science & Engineering Collection ProQuest One Business (Alumni) ProQuest One Academic ProQuest Central (Alumni) Business Premium Collection (Alumni) |
| DatabaseTitleList | Materials Research Database CrossRef |
| Database_xml | – sequence: 1 dbid: 8FG name: ProQuest Technology Collection url: https://search.proquest.com/technologycollection1 sourceTypes: Aggregation Database |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Engineering Physics |
| DocumentTitleAlternate | K. Moriguchi et al.: Comparative studies on total energetics of nonequivalent hexagonal polytypes |
| EISSN | 2044-5326 |
| EndPage | 16 |
| ExternalDocumentID | 2897184481 10_1557_jmr_2012_206 |
| Genre | Feature |
| GroupedDBID | -2P -E. -~X .DC .FH 0E1 0R~ 2JN 3V. 4.4 406 5GY 5VS 74X 74Y 7WY 7~V 8FE 8FG 8FL 8UJ 8WZ A6W AAAZR AABES AABWE AACJH AAEED AAFGU AAGFV AAHNG AAIKC AAKTX AAMNW AARAB AASVR AATID AATNV AAUKB AAYFA ABBXD ABECU ABEFU ABGDZ ABJCF ABJNI ABKAS ABKKG ABMQK ABMWE ABMYL ABQTM ABROB ABTEG ABTKH ABTMW ABUWG ABZCX ACAOD ACBEA ACBEK ACBMC ACCHT ACGFO ACGFS ACHSB ACIGE ACIHN ACIMK ACIWK ACQFJ ACQPF ACREK ACTTH ACUIJ ACUYZ ACVWB ACWGA ACWMK ACXSD ACZBM ACZOJ ACZUX ADCGK ADFEC ADGEJ ADOCW ADOXG AEAQA AEBAK AEFTE AEHGV AEMSY AEMTW AENEX AENGE AESKC AESTI AEYYC AFBBN AFFUJ AFKQG AFKRA AFLOS AFLVW AFNRJ AFUTZ AGLWM AGMZJ AGOOT AGQEE AHQXX AIGNW AIHIV AIOIP AISIE AJCYY AJDOV AJPFC AJQAS ALMA_UNASSIGNED_HOLDINGS ALVPG ALWZO AMTXH AMXSW AMYLF ARABE ATUCA AUXHV AYIQA BBLKV BENPR BEZIV BGHMG BGLVJ BMAJL BPHCQ C0O CBIIA CCPQU CFAFE CS3 CZ9 D1I DC4 DOHLZ DPUIP DU5 DWQXO EBS EJD F5P FIGPU FRNLG GROUPED_ABI_INFORM_COMPLETE HCIFZ HG- HST HZ~ I.6 I.7 I.9 IH6 IKXTQ IOEEP IOO IS6 IWAJR I~P J36 J38 J3A JHPGK JKPOH JQKCU JZLTJ K60 K6~ KB. KC. KCGVB KFECR L98 LHUNA LLZTM M-V M0C M7~ NIKVX NPVJJ NQJWS O9- P2P PDBOC PQBIZ PQQKQ PROAC PYCCK RAMDC RCA RNS RR0 RSV S0W S6- S6U SAAAG SJN SNE SNPRN SOHCF SOJ SRMVM SSLCW T9M TAE TN5 TWZ UPT UT1 WH7 WQ3 WXU WXY YQT ZMEZD ZMTXR ZYDXJ ~02 -2V AAGCJ ABZUI ACETC ADOVH ADOVT AEEQQ AI. AKZCZ ARZZG BCGOX BESQT BJBOZ BQFHP CCUQV CFBFF CGQII CHEAL G8K KAFGG M8. SCG SCLPG VH1 VOH Z7R Z7S Z7V Z7W Z7X Z7Y Z83 Z88 ZDLDU ZE2 ZJOSE ~V1 AACDK AAJBT AAYXX AEFQL CITATION EBLON PQBZA ROL SJYHP 0U~ 1-H 7SR 7XB 8BQ 8FD 8FK JG9 L.- L.0 PQEST PQUKI Q9U |
| ID | FETCH-LOGICAL-c406t-b88aafeb02acac0f328e9d8e9fd950ae9e3d34bc7237695126ad6a58d5feaed73 |
| IEDL.DBID | 8FG |
| ISSN | 0884-2914 |
| IngestDate | Thu Dec 05 14:23:39 EST 2024 Fri Dec 06 04:07:25 EST 2024 Sat Dec 16 12:10:15 EST 2023 Wed Mar 13 05:52:52 EDT 2024 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 1 |
| Language | English |
| License | https://www.cambridge.org/core/terms |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c406t-b88aafeb02acac0f328e9d8e9fd950ae9e3d34bc7237695126ad6a58d5feaed73 |
| PQID | 1289465591 |
| PQPubID | 626330 |
| PageCount | 10 |
| ParticipantIDs | proquest_journals_1289465591 crossref_primary_10_1557_jmr_2012_206 springer_journals_10_1557_jmr_2012_206 cambridge_journals_10_1557_jmr_2012_206 |
| PublicationCentury | 2000 |
| PublicationDate | 2013-01-14 |
| PublicationDateYYYYMMDD | 2013-01-14 |
| PublicationDate_xml | – month: 01 year: 2013 text: 2013-01-14 day: 14 |
| PublicationDecade | 2010 |
| PublicationPlace | New York, USA |
| PublicationPlace_xml | – name: New York, USA – name: Cham – name: Warrendale |
| PublicationTitle | Journal of materials research |
| PublicationTitleAbbrev | Journal of Materials Research |
| PublicationTitleAlternate | J. Mater. Res |
| PublicationYear | 2013 |
| Publisher | Cambridge University Press Springer International Publishing Springer Nature B.V |
| Publisher_xml | – sequence: 0 name: Springer Nature B.V – name: Cambridge University Press – name: Springer International Publishing |
| References | Yeh, Lu, Froyen, Zunger 1992; 46 Vanderbilt 1990; 41 Lambrecht, Limpijumnong, Rashkeev, Segall 1997; 202 Xue, Zhang, Zhang 2005; 136 Raffy, Furthmüller, Bechstedt 2002; 66 Park, Cheong, Lee, Chang 1994; 49 Zoroddu, Bernardini, Ruggerone, Fiorentini 2001; 64 Karch, Bechstedt 1997; 56 Jepps, Page 1983; 7 Bauer, Kräußlich, Dressler, Kuschnerus, Wolf, Goetz, Käckell 1998; 57 Clark, Segall, Pickard, Hasnip, Probert, Refson, Payne 2005; 220 Perdew, Burke, Ernzerhof 1996; 77 Heine, Cheng, Needs 1991; 74 Wright 1997; 82 Bernstein, Gotsis, Papaconstantopoulos, Mehl 2005; 71 Estevez-Rams, Martinez-Mojicar 2008; 64 Käckell, Wenzien, Bechstedt 1994; 50 Kobayashi, Komatsu 2008; 77 Jagodzinski 1954; 7 Cheng, Heine, Jones 1990; 2 Limpijumnong, Lambrecht 1998; 57 Rutter, Heine 1997; 9 Monkhorst, Pack 1976; 13 Cheng, Needs, Heine 1988; 21 Clark, Segall, Pickard, Hasnip, Probert, Refson, Payne (CR15) 2005; 220 Heine, Cheng, Needs (CR23) 1991; 74 Käckell, Wenzien, Bechstedt (CR8) 1994; 50 Park, Cheong, Lee, Chang (CR5) 1994; 49 Raffy, Furthmüller, Bechstedt (CR3) 2002; 66 Yeh, Lu, Froyen, Zunger (CR12) 1992; 46 Sebastian, Krishna (CR14) 1994 Perdew, Burke, Ernzerhof (CR17) 1996; 77 Cheng, Needs, Heine (CR21) 1988; 21 Cheng, Heine, Jones (CR22) 1990; 2 Bauer, Kräußlich, Dressler, Kuschnerus, Wolf, Goetz, Käckell (CR19) 1998; 57 Zoroddu, Bernardini, Ruggerone, Fiorentini (CR24) 2001; 64 Monkhorst, Pack (CR18) 1976; 13 Bernstein, Gotsis, Papaconstantopoulos, Mehl (CR2) 2005; 71 Jagodzinski (CR11) 1954; 7 Xue, Zhang, Zhang (CR7) 2005; 136 Limpijumnong, Lambrecht (CR6) 1998; 57 Lambrecht, Limpijumnong, Rashkeev, Segall (CR20) 1997; 202 Karch, Bechstedt (CR25) 1997; 56 Kobayashi, Komatsu (CR4) 2008; 77 Estevez-Rams, Martinez-Mojicar (CR1) 2008; 64 Jepps, Page (CR10) 1983; 7 Rutter, Heine (CR9) 1997; 9 Wright (CR13) 1997; 82 Vanderbilt (CR16) 1990; 41 Clark (S0884291412002063_ref15) 2005; 220 S0884291412002063_ref17 S0884291412002063_ref16 S0884291412002063_ref11 S0884291412002063_ref10 S0884291412002063_ref13 S0884291412002063_ref12 S0884291412002063_ref19 S0884291412002063_ref18 S0884291412002063_ref20 S0884291412002063_ref7 S0884291412002063_ref25 S0884291412002063_ref8 S0884291412002063_ref5 S0884291412002063_ref6 S0884291412002063_ref22 S0884291412002063_ref3 S0884291412002063_ref4 S0884291412002063_ref21 S0884291412002063_ref1 S0884291412002063_ref24 S0884291412002063_ref23 S0884291412002063_ref2 Sebastian (S0884291412002063_ref14) 1994 S0884291412002063_ref9 |
| References_xml | – volume: 7 start-page: 259 year: 1983 article-title: Polytypic transformations in silicon carbide publication-title: Prog. Cryst. Growth Charact. Mater. contributor: fullname: Page – volume: 220 start-page: 567 year: 2005 article-title: First principles methods using CASTEP publication-title: Z. Kristallogr. contributor: fullname: Payne – volume: 136 start-page: 41 year: 2005 article-title: Structural and electronic properties of 9R diamond polytype publication-title: Solid State Commun. contributor: fullname: Zhang – volume: 46 start-page: 10086 year: 1992 article-title: Zinc-blende-wurtzite polytypism in semiconductors publication-title: Phys. Rev. B contributor: fullname: Zunger – volume: 41 start-page: 7892 year: 1990 article-title: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism publication-title: Phys. Rev. B contributor: fullname: Vanderbilt – volume: 57 start-page: 12017 year: 1998 article-title: Total energy differences between SiC polytypes revisited publication-title: Phys. Rev. B contributor: fullname: Lambrecht – volume: 74 start-page: 2630 year: 1991 article-title: The preference of silicon carbide for growth in the metastable cubic form publication-title: J. Am. Ceram. Soc. contributor: fullname: Needs – volume: 49 start-page: 4485 year: 1994 article-title: Structural and electronic properties of cubic, 2H, 4H, and 6H SiC publication-title: Phys. Rev. B contributor: fullname: Chang – volume: 77 start-page: 3865 year: 1996 article-title: Generalized gradient approximation made simple publication-title: Phys. Rev. Lett. contributor: fullname: Ernzerhof – volume: 56 start-page: 7404 year: 1997 article-title: Ab initio lattice dynamics of BN and AlN: Covalent versus ionic forces publication-title: Phys. Rev. B contributor: fullname: Bechstedt – volume: 64 start-page: 529 year: 2008 article-title: The symmetry of HK codes representing close-packed structures and the efficient generation of non-equivalent polytypes of a given length publication-title: Acta Crystallogr., Sect. A: Found. Crystallogr. contributor: fullname: Martinez-Mojicar – volume: 77 start-page: 084703 year: 2008 article-title: First-principles study of BN, SiC, and AlN polytypes publication-title: J. Phys. Soc. Jpn. contributor: fullname: Komatsu – volume: 202 start-page: 5 year: 1997 article-title: Electronic band structure of SiC polytypes: A discussion of theory and experiment publication-title: Phys. Status Solidi B contributor: fullname: Segall – volume: 64 start-page: 045208 year: 2001 article-title: First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory publication-title: Phys. Rev. B contributor: fullname: Fiorentini – volume: 66 start-page: 075201 year: 2002 article-title: Properties of hexagonal polytypes of group-IV elements from first-principles calculations publication-title: Phys. Rev. B contributor: fullname: Bechstedt – volume: 21 start-page: 1049 year: 1988 article-title: Inter-layer interactions and the origin of SiC polytypes publication-title: J. Phys. C: Solid State Phys. contributor: fullname: Heine – volume: 71 start-page: 075203 year: 2005 article-title: Tight-binding calculations of the band structure and total energies of the various polytypes of silicon carbide publication-title: Phys. Rev. B contributor: fullname: Mehl – volume: 50 start-page: 17037 year: 1994 article-title: Influence of atomic relaxations on the structural properties of SiC polytypes from ab initio calculations publication-title: Phys. Rev. B contributor: fullname: Bechstedt – volume: 13 start-page: 5188 year: 1976 article-title: Special points for Brillouin-zone integrations publication-title: Phys. Rev. B contributor: fullname: Pack – volume: 9 start-page: 8213 year: 1997 article-title: Energetics of stacking boundaries on the {0001} surfaces of silicon carbide publication-title: J. Phys. Condens. Matter contributor: fullname: Heine – volume: 2 start-page: 5097 year: 1990 article-title: Silicon carbide polytypes are equilibrium structures publication-title: J. Phys. Condens. Matter contributor: fullname: Jones – volume: 82 start-page: 5259 year: 1997 article-title: Basal-plane stacking faults and polymorphism in AlN, GaN, and InN publication-title: J. Appl. Phys. contributor: fullname: Wright – volume: 57 start-page: 2647 year: 1998 article-title: High-precision determination of atomic positions in crystals: The case of 6H- and 4H-SiC publication-title: Phys. Rev. B contributor: fullname: Käckell – volume: 7 start-page: 300 year: 1954 article-title: Polytypism in SiC crystals publication-title: Acta Crystallogr. contributor: fullname: Jagodzinski – volume: 71 start-page: 075203 year: 2005 ident: CR2 article-title: Tight-binding calculations of the band structure and total energies of the various polytypes of silicon carbide publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.71.075203 contributor: fullname: Mehl – year: 1994 ident: CR14 publication-title: Random, Non-Random and Periodic Faulting in Crystals contributor: fullname: Krishna – volume: 56 start-page: 7404 year: 1997 ident: CR25 article-title: Ab initio lattice dynamics of BN and AlN: Covalent versus ionic forces publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.56.7404 contributor: fullname: Bechstedt – volume: 74 start-page: 2630 year: 1991 ident: CR23 article-title: The preference of silicon carbide for growth in the metastable cubic form publication-title: J. Am. Ceram. Soc. doi: 10.1111/j.1151-2916.1991.tb06811.x contributor: fullname: Needs – volume: 9 start-page: 8213 year: 1997 ident: CR9 article-title: Energetics of stacking boundaries on the {0001} surfaces of silicon carbide publication-title: J. Phys. Condens. Matter doi: 10.1088/0953-8984/9/39/007 contributor: fullname: Heine – volume: 7 start-page: 300 year: 1954 ident: CR11 article-title: Polytypism in SiC crystals publication-title: Acta Crystallogr. doi: 10.1107/S0365110X54000837 contributor: fullname: Jagodzinski – volume: 46 start-page: 10086 year: 1992 ident: CR12 article-title: Zinc-blende-wurtzite polytypism in semiconductors publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.46.10086 contributor: fullname: Zunger – volume: 64 start-page: 529 year: 2008 ident: CR1 article-title: The symmetry of HK codes representing close-packed structures and the efficient generation of non-equivalent polytypes of a given length publication-title: Acta Crystallogr., Sect. A: Found. Crystallogr. doi: 10.1107/S010876730801461X contributor: fullname: Martinez-Mojicar – volume: 77 start-page: 3865 year: 1996 ident: CR17 article-title: Generalized gradient approximation made simple publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.77.3865 contributor: fullname: Ernzerhof – volume: 7 start-page: 259 year: 1983 ident: CR10 article-title: Polytypic transformations in silicon carbide publication-title: Prog. Cryst. Growth Charact. Mater. doi: 10.1016/0146-3535(83)90034-5 contributor: fullname: Page – volume: 21 start-page: 1049 year: 1988 ident: CR21 article-title: Inter-layer interactions and the origin of SiC polytypes publication-title: J. Phys. C: Solid State Phys. doi: 10.1088/0022-3719/21/6/012 contributor: fullname: Heine – volume: 202 start-page: 5 year: 1997 ident: CR20 article-title: Electronic band structure of SiC polytypes: A discussion of theory and experiment publication-title: Phys. Status Solidi B doi: 10.1002/1521-3951(199707)202:1<5::AID-PSSB5>3.0.CO;2-L contributor: fullname: Segall – volume: 57 start-page: 2647 year: 1998 ident: CR19 article-title: High-precision determination of atomic positions in crystals: The case of 6H- and 4H-SiC publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.57.2647 contributor: fullname: Käckell – volume: 77 start-page: 084703 year: 2008 ident: CR4 article-title: First-principles study of BN, SiC, and AlN polytypes publication-title: J. Phys. Soc. Jpn. doi: 10.1143/JPSJ.77.084703 contributor: fullname: Komatsu – volume: 66 start-page: 075201 year: 2002 ident: CR3 article-title: Properties of hexagonal polytypes of group-IV elements from first-principles calculations publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.66.075201 contributor: fullname: Bechstedt – volume: 82 start-page: 5259 year: 1997 ident: CR13 article-title: Basal-plane stacking faults and polymorphism in AlN, GaN, and InN publication-title: J. Appl. Phys. doi: 10.1063/1.366393 contributor: fullname: Wright – volume: 64 start-page: 045208 year: 2001 ident: CR24 article-title: First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.64.045208 contributor: fullname: Fiorentini – volume: 136 start-page: 41 year: 2005 ident: CR7 article-title: Structural and electronic properties of 9R diamond polytype publication-title: Solid State Commun. doi: 10.1016/j.ssc.2005.06.024 contributor: fullname: Zhang – volume: 13 start-page: 5188 year: 1976 ident: CR18 article-title: Special points for Brillouin-zone integrations publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.13.5188 contributor: fullname: Pack – volume: 57 start-page: 12017 year: 1998 ident: CR6 article-title: Total energy differences between SiC polytypes revisited publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.57.12017 contributor: fullname: Lambrecht – volume: 41 start-page: 7892 year: 1990 ident: CR16 article-title: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.41.7892 contributor: fullname: Vanderbilt – volume: 49 start-page: 4485 year: 1994 ident: CR5 article-title: Structural and electronic properties of cubic, 2H, 4H, and 6H SiC publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.49.4485 contributor: fullname: Chang – volume: 2 start-page: 5097 year: 1990 ident: CR22 article-title: Silicon carbide polytypes are equilibrium structures publication-title: J. Phys. Condens. Matter doi: 10.1088/0953-8984/2/23/002 contributor: fullname: Jones – volume: 50 start-page: 17037 year: 1994 ident: CR8 article-title: Influence of atomic relaxations on the structural properties of SiC polytypes from ab initio calculations publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.50.17037 contributor: fullname: Bechstedt – volume: 220 start-page: 567 year: 2005 ident: CR15 article-title: First principles methods using CASTEP publication-title: Z. Kristallogr. contributor: fullname: Payne – ident: S0884291412002063_ref16 doi: 10.1103/PhysRevB.41.7892 – ident: S0884291412002063_ref7 doi: 10.1016/j.ssc.2005.06.024 – ident: S0884291412002063_ref23 doi: 10.1111/j.1151-2916.1991.tb06811.x – ident: S0884291412002063_ref25 doi: 10.1103/PhysRevB.56.7404 – ident: S0884291412002063_ref12 doi: 10.1103/PhysRevB.46.10086 – ident: S0884291412002063_ref13 doi: 10.1063/1.366393 – ident: S0884291412002063_ref22 doi: 10.1088/0953-8984/2/23/002 – ident: S0884291412002063_ref17 doi: 10.1103/PhysRevLett.77.3865 – ident: S0884291412002063_ref19 doi: 10.1103/PhysRevB.57.2647 – ident: S0884291412002063_ref10 doi: 10.1016/0146-3535(83)90034-5 – ident: S0884291412002063_ref8 doi: 10.1103/PhysRevB.50.17037 – ident: S0884291412002063_ref3 doi: 10.1103/PhysRevB.66.075201 – ident: S0884291412002063_ref4 doi: 10.1143/JPSJ.77.084703 – ident: S0884291412002063_ref5 doi: 10.1103/PhysRevB.49.4485 – ident: S0884291412002063_ref21 doi: 10.1088/0022-3719/21/6/012 – ident: S0884291412002063_ref18 doi: 10.1103/PhysRevB.13.5188 – ident: S0884291412002063_ref20 doi: 10.1002/1521-3951(199707)202:1<5::AID-PSSB5>3.0.CO;2-L – ident: S0884291412002063_ref1 doi: 10.1107/S010876730801461X – volume-title: Random, Non-Random and Periodic Faulting in Crystals year: 1994 ident: S0884291412002063_ref14 contributor: fullname: Sebastian – volume: 220 start-page: 567 year: 2005 ident: S0884291412002063_ref15 article-title: First principles methods using CASTEP publication-title: Z. Kristallogr. doi: 10.1524/zkri.220.5.567.65075 contributor: fullname: Clark – ident: S0884291412002063_ref6 doi: 10.1103/PhysRevB.57.12017 – ident: S0884291412002063_ref24 doi: 10.1103/PhysRevB.64.045208 – ident: S0884291412002063_ref2 doi: 10.1103/PhysRevB.71.075203 – ident: S0884291412002063_ref9 doi: 10.1088/0953-8984/9/39/007 – ident: S0884291412002063_ref11 doi: 10.1107/S0365110X54000837 |
| SSID | ssj0015074 |
| Score | 2.1169863 |
| Snippet | We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN,... Abstract [PUBLICATION ABSTRACT] We report the results of the systematic investigation into correlations between energetics and hexagonal stacking... |
| SourceID | proquest crossref springer cambridge |
| SourceType | Aggregation Database Publisher |
| StartPage | 7 |
| SubjectTerms | Applied and Technical Physics Approximation Biomaterials Carbon Comparative analysis Comparative studies Inorganic Chemistry Materials Engineering Materials research Materials Science Mathematical models Nanotechnology Physical properties Semiconductors Silicon Studies Trends |
| Title | Comparative studies on total energetics of nonequivalent hexagonal polytypes for group IV semiconductors and group III nitrides |
| URI | https://www.cambridge.org/core/product/identifier/S0884291412002063/type/journal_article https://link.springer.com/article/10.1557/jmr.2012.206 https://www.proquest.com/docview/1289465591 |
| Volume | 28 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV3fT9RAEJ4oxEQejKLGQyT7gPq04XZvu919Ihzh5Ei8GCOGt2a7PwAD14MeiT7xrzvTaw8wkYe2Sdv017ed-XZ29huA7VQmUSqtuc7zkiutcm5NMjyaZJV3MckmmPN1og-P1dFJdtIG3Oo2rbKziY2hDpWnGPkO2lFLWl9W7M6uOFWNotHVtoTGU1gVMteU0mdGX5ajCMh11IJFKi6tUG3ie5blO78uSQxU0FSsB7IKD93THef8Z5i08T6jl_CipY1sb4HzK3gSp-uwdk9McB2eNcmcvn4Nt_t3kt6sXiQKsmrK5hUybUY60zS3zOO-xLD3H69uzrG9ofdhZ_G3OyVuzmbVxR8Kz9YMWS1r5n6w8U9WUy59NSWR2Oq6Zm4aumPjMUPrgG8X6zdwPDr4sX_I20IL3KM_n_PSGOdSLPvSeef7aSBNtAGXFGzWd9HGQRio0ueUQoOUTGoXtMtMyFJ0MeSDt7BCj_sOWBaSN85Ii5ZQCeGscn0rsQ8ZnFHSpR58Xn7rov1d6oJ6IohKgagUhAqudA8-dkgUs4Xyxn_O2-xgunfBZWvpwacOusfvt_H4dd7Dc9lUwhBcqE1YmV_fxA_IR-blVtPotmB1bzQcTnA7PJh8-_4XJdTkTQ |
| link.rule.ids | 314,780,784,12765,21388,27924,27925,33373,33744,43600,43805,74035,74302 |
| linkProvider | ProQuest |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1LT9wwEB7xUEU5VJSH2ELBhz5OFhvHSewTQqjbXQqcoOIWOX4AVdksZJHgxF9nJpssDwkOySGJnMc4M9-MZ74B-BaKEBUyTXmaZQWXqcy4VkFxr4KW1vgg6mDO0XHaP5UHZ8lZE3CrmrTKVifWitqVlmLkO6hHNXF96Wh3dM2paxStrjYtNGZhXsZouqlSvPd7uoqAWEdOUKTkQkeySXxPkmzn3xWRgUZUivWCVuGleXrCnK-WSWvr01uCTw1sZHsTOX-GGT9chsVnZILL8KFO5rTVCjzsP1F6s2qSKMjKIRuXiLQZ8UxTbZnFY4Gh9--vby9xvqH1YRf-zpwTNmej8v89hWcrhqiW1bUfbPCXVZRLXw6JJLa8qZgZuvbcYMBQO-Db-WoVTnu_Tvb7vGm0wC3a8zEvlDIm-KIrjDW2G2KhvHa4BaeTrvHaxy6Whc0ohQYhmUiNS02iXBK88S6L12COHncdWOKCVUYJjZpQRpHR0nS1QB_SGSWFCR34Of3WefO7VDl5IiiVHKWSk1Rwl3bgeyuJfDRh3njjus1WTM8GnM6WDvxoRff-_b68P842LPRPjg7zw8Hxnw34KOquGBGP5CbMjW9u_VfEJuNiq56Aj5hu5Bk |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1LT9wwEB6VRUXtARUK6rZAfQB6sjbxOol9QrxWbIEVqgBxixw_-hAkC1mk9tS_zjjrLFCpHJJDEjmPmcx8tj9_A7DpChcXPE1pmmUF5SnPqBROUCuc5FpZx5rBnNNRenTBv14lV4H_VAdaZRsTm0BtKu3HyHsYR6XX-pJxzwVaxNnBYGd8S30FKT_TGsppzME8ZsWIdWB-73B09m02p4DIh08xJadMxjzQ4JMk6_268dKgsV-Y9Uxk4XmyekSg_0yaNrlo8A4WA4gku1OrL8ErWy7D2yfSgsvwuqF26vo9_N1_FPgm9ZQ2SKqSTCrE3cSrTvuVZhqPOVJWpb29_4neh7mI_LC_1XeP1Mm4uv7jB2trghiXNCtByPCS1J5ZX5VeMra6q4kqTXtuOCQYK_DtbL0CF4PD8_0jGsouUI3ZfUILIZRytoiY0kpHrs-ElQY3Z2QSKStt3_R5oTNPqEGAxlJlUpUIkzirrMn6q9Dxj_sBSGKcFkowiXGRx7GSXEWSYY_SKMGZcl34MvvWefh56tz3S9AqOVol91bBXdqFrdYS-Xiqw_Gf69ZaMz1pcOY7XdhuTffy_T6-3M5nWEDvy0-Go-NP8IY1JTJiGvM16Ezu7u06ApVJsRE88AECeem1 |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Comparative+studies+on+total+energetics+of+nonequivalent+hexagonal+polytypes+for+group+IV+semiconductors+and+group+III+nitrides&rft.jtitle=Journal+of+materials+research&rft.au=Moriguchi%2C+Koji&rft.au=Kamei%2C+Kazuhito&rft.au=Kusunoki%2C+Kazuhiko&rft.au=Yashiro%2C+Nobuyoshi&rft.date=2013-01-14&rft.pub=Cambridge+University+Press&rft.issn=0884-2914&rft.eissn=2044-5326&rft.volume=28&rft.issue=1&rft.spage=7&rft.epage=16&rft_id=info:doi/10.1557%2Fjmr.2012.206&rft.externalDocID=10_1557_jmr_2012_206 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0884-2914&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0884-2914&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0884-2914&client=summon |