CAJ | 학술논문

基于广义梯度近似密度泛函和全势能线性缀加平面波方法,对Co2MnSi和Co2MnGe在晶格常数发生变化的情况下进行电子结构和磁矩的自旋极化计算,得到了它们的自旋态密度分布以及总磁矩和各原子磁矩. 计算结果的分析表明:(1)Co2MnSi 和Co2MnGe具有半金属性质;(2)晶格常数的改变分别为-5%～ 4%和-6%～1%时,Co2MnSi 和 Co2MnGe仍保持稳定的半金属质性;(3)Co2MnSi 和Co2MnGe的总磁矩为5.00μB/formula. 总磁矩主要来源于Mn和Co的原子磁矩,Si和Ge的原子磁矩对总磁矩的贡献极小而且为负值. (4)Co2MnSi 和 Co2MnGe的晶格常数变化分别为-6% ～ 6%和-7%～ 4%时,虽然各原子磁矩都发生了变化,但是它们总磁矩稳定于5.00μB/formula.
기우엄의제도근사밀도범함화전세능선성철가평면파방법,대Co2MnSi화Co2MnGe재정격상수발생변화적정황하진행전자결구화자구적자선겁화계산,득도료타문적자선태밀도분포이급총자구화각원자자구. 계산결과적분석표명:(1)Co2MnSi 화Co2MnGe구유반금속성질;(2)정격상수적개변분별위-5%～ 4%화-6%～1%시,Co2MnSi 화 Co2MnGe잉보지은정적반금속질성;(3)Co2MnSi 화Co2MnGe적총자구위5.00μB/formula. 총자구주요래원우Mn화Co적원자자구,Si화Ge적원자자구대총자구적공헌겁소이차위부치. (4)Co2MnSi 화 Co2MnGe적정격상수변화분별위-6% ～ 6%화-7%～ 4%시,수연각원자자구도발생료변화,단시타문총자구은정우5.00μB/formula.
Based on density functional theory (DFT) with the generalized gradient approximation (GGA) and a full-potential linearized augmented plane wave (FP-LAPW) method, the spin-polarized calculations of the electronic structure and the magnetic moment on Co2MnSi and Co2MnGe with their lattice constant changed have been performed. The spin density of states (DOS) and the magnetic moments of the two Heusler compounds are obtained. The results of electronic structure and magnetic moment calculation indicate: (1) Co2MnSi and Co2MnGe are half metallic;(2) Co2MnSi and Co2MnGe maintain half-metallic property under their lattice constant varied from -5% to 4% and from -6% to 1%, respectively;(3) Co2MnSi and Co2MnGe have a same total magnetic moment of 5.00μB/formula. The contributions of the total magnetic moment mostly come from Mn and Co. Si and Ge contributes small but negative magnetic moment to the total magnetic moment;(4)The magnetic moment on Mn, Co, Ge and Si changes with the lattice constant changed, but Co2MnSi and Co2MnGe have a stable total magnetic moment of 5.00μB/formula under their lattice constant changed from -6% to 6% and from -7% to 4%, respectively.