First-principles calculations of structural transition and elastic properties of Si4Ge4 alloy under high pressure
作者单位：Department of Physics Baicheng Normal University
会议名称：《第十八届中国高压科学学术会议》
会议日期：2016年
学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学]
关 键 词：first-principles calculations structural transition elastic property high pressure
摘 要：An investigation on the structure stability and elastic properties of Si4Ge4under high pressure was conducted using first-principles *** calculations were performed using the plane-wave pseudopotential DFT method as implemented in the CASTEP 7.0 simulation package,using norm-conserving pseudopotentials within the local density approximation(LDA)as parameterized by Perdew and *** convergence criteria for structure optimization and energy calculation were set to ultrafine quality with a kinetic energy cutoff of 390 e V and Monkhorst k-point meshes of 4×4×*** self-consistent convergence accuracy was set to be5.0×10-6 e V/*** convergence criterion for the maximal force between atoms was 0.01 e V/?.The maximum displacement was 5.0×10-4?,and the stress was set to be 0.02 GPa.