| First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure | |
| X. W. Sun; Q. F. Chen; X. R. Chen; L. C. Cai; F. Q. Jing | |
| 2011 | |
| Source Publication | Journal of Applied Physics
 |
| ISSN | 0021-8979 |
| Volume | 110Issue:10 |
| Abstract | The authors have presented a detailed investigation on the phase stabilities and electronic properties of ideal stoichiometric platinum carbide (PtC) in the rock-salt (RS) and zinc-blende (ZB) structures under high pressure. Theoretical calculations are performed using the first-principles pseudopotential density functional method, in which we employ the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof form and local density approximation (LDA) of Ceperly and Adler parameterized by Perdew and Zunger together with plane-wave basis sets for expanding the periodic electron density. Through a series of tests, such as the total energy as a function of volume, the Gibbs free energy as a function of pressure, the P-V equation of states, the elastic stabilities, and the electronic band structures of PtC with ZB and RS phases, we have confirmed that the recently synthesized compound PtC is crystallized in the ZB structure at zero pressure and that the RS structure is a high-pressure phase; the phase transition studied from the usual condition of equal enthalpies occurs at the pressures of 46.6 and 46.5 GPa for GGA and LDA calculations, respectively. Our conclusions are consistent with the theoretical prediction obtained from the full-potential linearized augmented plane-wave method, but are reversed with the DAC experimental results and other pseudopotential plane-wave theoretical results. Therefore, the experimental observation of the RS structure in PtC remains a puzzle, and our study indicates that further experimental and theoretical investigations need to be carried out to find the cause of the stability of the PtC. (C) 2011 American Institute of Physics. [doi:10.1063/1.3662143] |
| description.department | [sun, xiao-wei; chen, qi-feng; cai, ling-cang; jing, fu-qian] china acad engn phys, natl key lab shock wave & detonat phys, inst fluid phys, mianyang 621900, peoples r china. [sun, xiao-wei; chen, xiang-rong; jing, fu-qian] sichuan univ, inst atom & mol phys, sch phys sci & technol, chengdu 610065, peoples r china. [sun, xiao-wei] lanzhou jiaotong univ, sch math & phys, lanzhou 730070, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;sun, xw (reprint author), china acad engn phys, natl key lab shock wave & detonat phys, inst fluid phys, mianyang 621900, peoples r china;sunxw_lzjtu@126.com chen_qifeng@iapcm.ac.cn xrchen@126.com |
| Keyword | Phase-transition Ground-state Nitrides Instabilities Crystals Compound Strain Ptc |
| URL | 查看原文 |
| WOS ID | WOS:000297943700042 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/30690 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | X. W. Sun,Q. F. Chen,X. R. Chen,et al. First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure[J]. Journal of Applied Physics,2011,110(10). |
| APA | X. W. Sun,Q. F. Chen,X. R. Chen,L. C. Cai,&F. Q. Jing.(2011).First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure.Journal of Applied Physics,110(10). |
| MLA | X. W. Sun,et al."First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure".Journal of Applied Physics 110.10(2011). |
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