Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab   initio study

doi:10.1088/0953-8984/21/18/185403

CORC > 北京大学 > 地球与空间科学学院

	Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab initio study
	Wu, X. ; Steinle-Neumann, G. ; Qin, S. ; Kanzaki, M. ; Dubrovinsky, L.
刊名	journal of physics condensed matter
	2009
关键词	FERROMAGNETIC-METAL TRANSITION SEMICONDUCTOR PYRITE FESB2 COMPRESSIBILITY SPECTROSCOPY MARCASITE
DOI	10.1088/0953-8984/21/18/185403
英文摘要	An investigation into the high-pressure behavior of AX(2)-type iron pnictides was conducted using first-principles calculations based on density functional theory within the generalized gradient approximation. Our results demonstrate that a phase transition from the marcasite to the CuAl2 occurs at 108 GPa for FeP2, at 92 GPa for FeAs2, and at 38 GPa for FeSb2, accompanying a semiconductor-to-metal crossover. A linear relationship between bulk moduli and the inverse specific volume is proposed to be B-0 = 17498/V-0 - 45.9 GPa for the marcasite-type phase and B-0 = 31798/V-0 - 67.5 GPa for the CuAl2-type phase. According to the observed structural evolutions, we claim that the regular marcasite transforms to the CuAl2-type phase and the anomalous marcasite transforms to the pyrite-type phase at high pressures.; Physics, Condensed Matter; SCI(E); EI; 9; ARTICLE; 18; 21
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/245854]
专题	地球与空间科学学院
推荐引用方式 GB/T 7714	Wu, X.,Steinle-Neumann, G.,Qin, S.,et al. Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab initio study[J]. journal of physics condensed matter,2009.
APA	Wu, X.,Steinle-Neumann, G.,Qin, S.,Kanzaki, M.,&Dubrovinsky, L..(2009).Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab initio study.journal of physics condensed matter.
MLA	Wu, X.,et al."Pressure-induced phase transitions of AX(2)-type iron pnictides: an ab initio study".journal of physics condensed matter (2009).