F43m-XP(X=B/Al/Ga/In)的电子结构和力学性质的理论研究  

Theoretical studies on the electronic structures and mechanical properties of F 43 m-XP(X=B/Al/Ga/In)

作　　者：冯佳玉 师小波[3] 李世娜 FENG Jiayu;SHI Xiaobo;LI Shina(Institute of Theoretical Physics,Shanxi University,Taiyuan 030006,China;State Key Laboratory of Quantum Optics and Optical Quantum Devices,Taiyuan 030006,China;Hebei Vocational and Technical College of Building Materials,Qinhuangdao 066004,China)

机构地区：[1]山西大学理论物理研究所,太原030006 [2]山西大学量子光学与光量子器件国家重点实验室,太原030006 [3]河北建材职业技术学院,河北秦皇岛066004

出　　处：《功能材料》2023年第6期6103-6110,共8页Journal of Functional Materials

基　　金：国家自然科学基金项目(12147215)。

摘　　要：基于密度泛函理论(DFT)对第ⅢA族二元磷化物F43m-XP(X=B/Al/Ga/In)的电子结构和弹性力学特性进行模拟,探究原子半径的大小对其的影响。弛豫后F43m-XP(X=B/Al/Ga/In)的结构参数与实验数据相符。半导体材料F43m-XP(X=B/Al/Ga/In)的单晶独立弹性常数Cij由能量与应变(E-S)和应力与应变(S-S)两种方法。材料的多晶弹性模量表明在0GPa下,F43m-XP(X=B/Ga)为脆性共价化合物,而F43m-XP(X=Al/In)为韧性离子化合物。各向异性因子和不同方向上的弹性模量(E)、剪切模量(G)、线性压缩系数(β)及泊松比(σ)展示了材料的各向异性程度,F43m-In P相对于F43m-XP(X=B/Al/Ga)的各向异性较强。此外,F43m-XP(X=B/Al/Ga/In)的德拜温度和声速会随着原子半径的增大而减小。Based on density functional theory(DFT),the electronic structures and mechanical properties of group IIIA binary phosphide F 43m-XP(X=B/Al/Ga/In)are simulated to explore the influence of atomic radius on it.The structure parameters of the relaxed F 43m-XP(X=B/Al/Ga/In)are in agreement with the experimental data.The single crystal independent elastic constants C ij of semiconductor F 43m-XP(X=B/Al/Ga/In)are determined by energy-strain(E-S)and stress-strain(S-S)methods.At 0 GPa,the polycrystalline elastic modulus of the material shows that F 43m-XP(X=B/Ga)are brittle covalent compounds,while F 43m-XP(X=Al/In)are ductile ionic compounds.Anisotropy factor and Elastic modulus(E),shear modulus(G)and Poisson's ratio(σ)in different directions show the degree of anisotropy of the material.The anisotropy of InP is stronger than that of F 43m-XP(X=B/Al/Ga).In addition,the Debye temperature and sound velocities of F 43m-XP(X=B/Al/Ga/In)decrease with the increase of atomic radius.

关 键 词：密度泛函理论 第ⅢA族二元磷化物 力学性质 各向异性 德拜温度 

分 类 号：O469[理学—凝聚态物理] O472[理学—电子物理学] O343[理学—物理]