First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure

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	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
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	110 期号:10
摘要	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]
部门归属	[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
关键词	Phase-transition Ground-state Nitrides Instabilities Crystals Compound Strain Ptc
URL	查看原文
WOS记录号	WOS:000297943700042
引用统计	被引频次：23[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30690
专题	中国科学院金属研究所
推荐引用方式 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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