CAJ | 학술논문

采用基于密度泛函理论(DFT)的投影缀加波方法研究单斜晶体FeZn13、CoZn13和MnZn13的弹性性质和电子结构。利用应力-应变法结合广义梯度近似(GGA)和局域密度近似(LDA)计算3种单斜晶体的13个独立弹性常数；采用Voigt-Reuss-Hill模型计算得到多晶体的体积模量、切变模量和弹性模量。结果表明：采用GGA所得晶格参数与实验值吻合；基于GGA计算出FeZn13、CoZn13和 MnZn13的弹性常数，并求得相应的体积模量、切变模量和弹性模量；计算所得FeZn13的弹性模量为103.7 GPa，与实验值基本吻合；同时，FeZn13与Zn两相之间弹性模量具有良好匹配性；FeZn13、CoZn13和 MnZn13三者具有相近的弹性常数、弹性模量和相似的电子结构，且三者均满足单斜晶体的稳定性判据。
채용기우밀도범함이론(DFT)적투영철가파방법연구단사정체FeZn13、CoZn13화MnZn13적탄성성질화전자결구。이용응력-응변법결합엄의제도근사(GGA)화국역밀도근사(LDA)계산3충단사정체적13개독립탄성상수；채용Voigt-Reuss-Hill모형계산득도다정체적체적모량、절변모량화탄성모량。결과표명：채용GGA소득정격삼수여실험치문합；기우GGA계산출FeZn13、CoZn13화 MnZn13적탄성상수，병구득상응적체적모량、절변모량화탄성모량；계산소득FeZn13적탄성모량위103.7 GPa，여실험치기본문합；동시，FeZn13여Zn량상지간탄성모량구유량호필배성；FeZn13、CoZn13화 MnZn13삼자구유상근적탄성상수、탄성모량화상사적전자결구，차삼자균만족단사정체적은정성판거。
The elastic properties and electronic structures of FeZn13, CoZn13 and MnZn13 were studied by using first-principle based on the density functional theory (DFT). Stress-strain approach with the generalized gradient approximation (GGA) and local density approximation (LDA) was used to calculate the 13 independent elastic constants. The bulk modulus, shear modulus and elastic modulus were assessed through the Voigt-Reuss-Hill approximations. The results show that lattice constants calculated by GGA fit for the experimental values. The elastic constants of FeZn13, CoZn13 and MnZn13 were calculated by GGA, and the bulk modulus, shear modulus and elastic modulus were assessed from results through the Voigt-Reuss-Hill approximations. The calculated elastic modulus of FeZn13 is 103.7 GPa, which is identical with the experimental values. The elastic properties of FeZn13 can match well with that of Zn. The elastic constants, elasticity moduli and electronic structures of FeZn13, MnZn13 and CoZn13 are very close, and the elastic constants of them all satisfy stability conditions.