Phase Stabilities of pyrite-related MTCh Compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study
Bachhuber, Frederik, Krach, Alexander, Furtner, Andrea, Söhnel, Tilo, Peter, Philipp, Rothballer, Jan and Weihrich, Richard
(2015)
Phase Stabilities of pyrite-related MTCh Compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study.
Journal of Solid State Chemistry 226, pp. 29-35.
Date of publication of this fulltext: 16 Jun 2015 09:47
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| Item type | Article | ||||
| Journal or Publication Title | Journal of Solid State Chemistry | ||||
| Publisher: | ACADEMIC PRESS INC ELSEVIER SCIENCE | ||||
|---|---|---|---|---|---|
| Place of Publication: | SAN DIEGO | ||||
| Volume: | 226 | ||||
| Page Range: | pp. 29-35 | ||||
| Date | March 2015 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Anorganische Chemie Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich | ||||
| Identification Number |
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| Keywords | INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; CRYSTAL-STRUCTURE; HALF ANTIPEROVSKITES; SEMICONDUCTORS; SIMULATION; BATTERY; METALS; PTGESE; Pyrite; Stability diagram; Density functional calculation; Semiconductors; Ordering | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 31931 |
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