Gao, GY;
Oganov, AR;
Bergara, A;
Martinez-Canales, M;
Cui, T;
Iitaka, T;
Ma, YM;
(2008)
Superconducting high pressure phase of germane.
PHYS REV LETT
, 101
(10)
, Article 107002. 10.1103/PhysRevLett.101.107002.
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Abstract
High-pressure structures of germane (GeH4) are explored through ab initio evolutionary methodology to reveal a metallic monoclinic structure of C2/c (4 molecules/cell). The C2/c structure consists of layerlike motifs containing novel "H-2" units. Enthalpy calculations suggest a remarkably wide decomposition (Ge+H-2) pressure range of 0-196 GPa, above which C2/c structure is stable. Perturbative linear-response calculations for C2/c GeH4 at 220 GPa predict a large electron-phonon coupling parameter lambda of 1.12 and the resulting superconducting critical temperature reaches 64 K.
| Type: | Article |
|---|---|
| Title: | Superconducting high pressure phase of germane |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.101.107002 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.101.107002 |
| Language: | English |
| Additional information: | © 2008 The American Physical Society |
| Keywords: | CRYSTAL-STRUCTURE PREDICTION, AUGMENTED-WAVE METHOD, METALLIC HYDROGEN, SOLID HYDROGEN, TEMPERATURE, PSEUDOPOTENTIALS, SILANE, GPA |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/143071 |
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