Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li 5 MoH 11 is predicted by exploiting the...
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Published in | Scientific reports Vol. 11; no. 1; p. 4079 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
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Nature Publishing Group
18.02.2021
Nature Publishing Group UK Nature Portfolio |
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Abstract | Abstract
Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li
5
MoH
11
is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P6
3
/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P6
3
cm structure transforms into the P6
3
/mcm structure at 48 GPa. Phonon calculations confirm that the P6
3
/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function. |
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AbstractList | Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P6(3)/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P6(3)cm structure transforms into the P6(3)/mcm structure at 48 GPa. Phonon calculations confirm that the P6(3)/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function. Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li 5 MoH 11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P6 3 /mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P6 3 cm structure transforms into the P6 3 /mcm structure at 48 GPa. Phonon calculations confirm that the P6 3 /mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function. Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P63/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P63cm structure transforms into the P63/mcm structure at 48 GPa. Phonon calculations confirm that the P63/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function. Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li 5 MoH 11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P6 3 /mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P6 3 cm structure transforms into the P6 3 /mcm structure at 48 GPa. Phonon calculations confirm that the P6 3 /mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function. Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P63/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P63cm structure transforms into the P63/mcm structure at 48 GPa. Phonon calculations confirm that the P63/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function. |
ArticleNumber | 4079 |
Author | Ahuja, Rajeev Luo, Wei Sukmas, Wiwittawin Tsuppayakorn-aek, Prutthipong Bovornratanaraks, Thiti |
Author_xml | – sequence: 1 givenname: Prutthipong surname: Tsuppayakorn-aek fullname: Tsuppayakorn-aek, Prutthipong – sequence: 2 givenname: Wiwittawin surname: Sukmas fullname: Sukmas, Wiwittawin – sequence: 3 givenname: Rajeev surname: Ahuja fullname: Ahuja, Rajeev – sequence: 4 givenname: Wei surname: Luo fullname: Luo, Wei – sequence: 5 givenname: Thiti surname: Bovornratanaraks fullname: Bovornratanaraks, Thiti |
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CitedBy_id | crossref_primary_10_1016_j_ceramint_2023_03_132 crossref_primary_10_1038_s41598_021_94000_2 crossref_primary_10_1021_acs_jpcc_3c05654 crossref_primary_10_1038_s41598_022_10249_1 crossref_primary_10_1016_j_physb_2022_414456 crossref_primary_10_1016_j_commatsci_2021_111004 crossref_primary_10_1016_j_commatsci_2021_110795 crossref_primary_10_1002_wcms_1582 crossref_primary_10_1039_D2TC02842E crossref_primary_10_1360_SSPMA_2021_0359 crossref_primary_10_1016_j_commatsci_2021_110806 crossref_primary_10_1088_1361_648X_ac965e |
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Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under... Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and... Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under... |
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SubjectTerms | High temperature Phase transitions Topology |
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Title | Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions |
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