Electronic structure and elastic properties of scandium carbide and yttrium carbide: A first principles study

We have studied the electronic, structural, and elastic properties of scandium carbide and yttrium carbide by means of accurate first principles total energy calculations using the full-potential linearized plane wave method (FP-LAPW). We have used the generalized gradient approximation (GGA) for th...

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Bibliographic Details
Published inPhysica. B, Condensed matter Vol. 406; no. 21; pp. 4041 - 4045
Main Authors Maibam, Jameson, Indrajit Sharma, B., Bhattacharjee, Ramendu, Thapa, R.K., Brojen Singh, R.K.
Format Journal Article
LanguageEnglish
Published Kidlington Elsevier B.V 01.11.2011
Elsevier
Subjects
Carbides
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Debye temperature
Density of states
DFT
DOS
Elastic constants
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Exact sciences and technology
Mathematical analysis
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Other inorganic compounds
Physics
Scandium
Yttrium
DOS
Electronic structure
Elastic constants
DFT
Band structure
Total energy
Yttrium carbide
Electronic density of states
APW calculations
Anisotropy
Density functional method
Plane waves
Generalized gradient approximation
Scandium carbide
Exchange interactions
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Summary:We have studied the electronic, structural, and elastic properties of scandium carbide and yttrium carbide by means of accurate first principles total energy calculations using the full-potential linearized plane wave method (FP-LAPW). We have used the generalized gradient approximation (GGA) for the exchange and correlation potential. Volume optimization, energy band structure, and density of states (DOS) of the systems are presented. The second order elastic constants have been calculated and other related quantities such as the Zener anisotropy factor, Poisson's ratio, Young's modulus, Kleinman parameter, Debye temperature, and sound velocities have been determined. The band gap calculation shows that YC is relatively more ionic than ScC.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2011.07.036