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利用基于密度泛函理论(DFT)的广义梯度近似(GGA)研究四方相四元砷氧化物YZnAsO和LaZnAsO的结构参数、化学键和弹性性质。结果表明,GGA计算的结构参数与实验值吻合较好。布居分析显示YZnAsO和LaZnAsO中的化学键具有混合的离子-共价特征。计算得到了单晶的弹性常数,由Voigt,Reuss和Hill(VRH)近似导出了多晶弹性模量,结果表明YZnAsO和LaZnAsO为具有一定延展性、相对较软的材料。多晶的弹性各向异性结果显示,LaZnAsO的体模量各向异性相对较大,而YZnAsO的剪切模量各向异性相对较大。
The structural parameters, chemical bonds and elastic properties of tetragonal quaternary arsenic oxides YZnAsO and LaZnAsO were studied by using generalized gradient approximation (GGA) based on density functional theory (DFT). The results show that the structural parameters calculated by GGA agree well with the experimental values. The population analysis shows that the chemical bonds in YZnAsO and LaZnAsO have mixed ion-covalent characteristics. The elastic constants of single crystal were calculated. The polycrystalline elastic modulus was approximately derived from Voigt, Reuss and Hill (VRH). The results show that YZnAsO and LaZnAsO are relatively ductile and relatively soft materials. The results of polycrystalline elastic anisotropy show that the bulk modulus anisotropy of LaZnAsO is relatively large while the shear modulus anisotropy of YZnAsO is relatively large.