An investigation on the structural stabilities and electronic properties of SrX （X =S, Se and Te） under high pressure is conducted using the first-principles calculation based on density functional theory （DFT） wi...An investigation on the structural stabilities and electronic properties of SrX （X =S, Se and Te） under high pressure is conducted using the first-principles calculation based on density functional theory （DFT） with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type （B1） structure （Fm3rn） to the CsC1- type （B2） structure （Pm3m）. The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 40473034, 40404007, 10574055 and 50532020, and the National Basic Research Programme of China under Grant No 2005CB724404.
文摘An investigation on the structural stabilities and electronic properties of SrX （X =S, Se and Te） under high pressure is conducted using the first-principles calculation based on density functional theory （DFT） with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type （B1） structure （Fm3rn） to the CsC1- type （B2） structure （Pm3m）. The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.
