本文研究了基于第一性原理平面波赝势及虚晶近似方法的镨(Pr)元素替位掺杂SmCo5体系(PrxSm1−xCo5)的体系的电子结构和磁性。采用CASTEP软件包,基于LDA + U并进行自旋极化计算,研究了不同掺杂参数下PrxSm1−xCo5 (x = 0 − 0.2)体系的能量...本文研究了基于第一性原理平面波赝势及虚晶近似方法的镨(Pr)元素替位掺杂SmCo5体系(PrxSm1−xCo5)的体系的电子结构和磁性。采用CASTEP软件包,基于LDA + U并进行自旋极化计算,研究了不同掺杂参数下PrxSm1−xCo5 (x = 0 − 0.2)体系的能量、分态密度、波尔磁矩等性质,研究表明,PrxSm1−xCo5体系的总态密度在−40 eV附近主要由s轨道贡献,总态密度在−20 eV附近主要由p轨道贡献,d轨道主要来自于Co及Pr/Sm原子,而f轨道贡献则来自于Pr/Sm原子且其自旋向下的密度远高于其自旋向上的密度,同时,随着镨元素掺杂比例的提高,晶格常数(a, c)以及晶胞体积(V)逐步增大,同时体系总能量逐步升高,同时,随着掺杂比例的不断变化,体系的波尔磁矩结果呈现出波动变化的特点,本文的研究有助于优化钐钴永磁体的设计。In this paper, the system energy of praseodymium (Pr) elemental substitution doped SmCo5 system (PrxSm1−xCo5) based on first-principles and virtual-crystal approximation method was studied. The energy, fractional density and Bohr magnetic moment of PrxSm1−xCo5 (x = 0 − 0.2) system under different doping parameters were studied by using CASTEP software package, based on LDA + U and spin polarization calculation, and the results show that the total density of states of the PrxSm1−xCo5 system is mainly contributed by the s orbital around −40 eV, the total density of states near −20 eV is mainly contributed by the p orbital, the d orbital is mainly contributed by Co and Pr/Sm atoms, and the f orbital is contributed by Pr/Sm atoms and its spin down density is much higher than its spin up density. At the same time, the total energy of the system is gradually decreasing, indicating that the system is more stable, and with the continuous change of the doping ratio, the Bohr magnetic moment results of the system show the characteristics of fluctuating changes, and the research in this paper is helpful to optimize the design of samarium cobalt permanent magnets.展开更多
文摘本文研究了基于第一性原理平面波赝势及虚晶近似方法的镨(Pr)元素替位掺杂SmCo5体系(PrxSm1−xCo5)的体系的电子结构和磁性。采用CASTEP软件包,基于LDA + U并进行自旋极化计算,研究了不同掺杂参数下PrxSm1−xCo5 (x = 0 − 0.2)体系的能量、分态密度、波尔磁矩等性质,研究表明,PrxSm1−xCo5体系的总态密度在−40 eV附近主要由s轨道贡献,总态密度在−20 eV附近主要由p轨道贡献,d轨道主要来自于Co及Pr/Sm原子,而f轨道贡献则来自于Pr/Sm原子且其自旋向下的密度远高于其自旋向上的密度,同时,随着镨元素掺杂比例的提高,晶格常数(a, c)以及晶胞体积(V)逐步增大,同时体系总能量逐步升高,同时,随着掺杂比例的不断变化,体系的波尔磁矩结果呈现出波动变化的特点,本文的研究有助于优化钐钴永磁体的设计。In this paper, the system energy of praseodymium (Pr) elemental substitution doped SmCo5 system (PrxSm1−xCo5) based on first-principles and virtual-crystal approximation method was studied. The energy, fractional density and Bohr magnetic moment of PrxSm1−xCo5 (x = 0 − 0.2) system under different doping parameters were studied by using CASTEP software package, based on LDA + U and spin polarization calculation, and the results show that the total density of states of the PrxSm1−xCo5 system is mainly contributed by the s orbital around −40 eV, the total density of states near −20 eV is mainly contributed by the p orbital, the d orbital is mainly contributed by Co and Pr/Sm atoms, and the f orbital is contributed by Pr/Sm atoms and its spin down density is much higher than its spin up density. At the same time, the total energy of the system is gradually decreasing, indicating that the system is more stable, and with the continuous change of the doping ratio, the Bohr magnetic moment results of the system show the characteristics of fluctuating changes, and the research in this paper is helpful to optimize the design of samarium cobalt permanent magnets.
