First-principles calculations to investigate structural,electronic,magnetic,optical and thermodynamic properties of RE_(2)Rh_(3)Ge(RE=Pr,Sm)  

作　　者：A.Ezaier R.Masrour M.Hamedoun J.Kharbach A.Rezzouk A.Hourmatallah N.Benzakour K.Bouslykhane 

机构地区：[1]Laboratory of Solid Physics,Faculty of Sciences Dhar El Mehraz,Sidi Mohamed Ben Abdellah University,BP 1796,Fez,Morocco [2]Equipe de Physique du Solide,Laboratoire,sLIPI,Ecole Normale Supérieure,Bensouda,Fès,Morocco

出　　处：《Journal of Rare Earths》2024年第7期1385-1393,I0007,共10页稀土学报（英文版）

摘　　要：In this paper,we analyzed the physical characteristics of the ternary alloys RE_(2)Rh_(3)Ge(RE=Pr and Sm)using the first principles calculation based on functional density theory integrated in the Wien2k code.The calculated formation energies of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are−5.3827 and−5.2782 eV/atom,respectively,showing that these alloys may exist stably.The results of the band structure and density of states indicate that all of the compounds tested are magnetic metals,and their magnetism is mostly related to the contribution of Pr and Sm atoms.The total magnetic moments of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are 4.07245 and 11.16161μB/f.u,respectively.Thermodynamic parameters such as heat capacity at constant pressure,entropy,Debye temperature,lattice volume,compressibility coefficients,and Grüneisen parameter alloys were calculated using the Gibbs algorithm and studied in depth over a large temperature range of 0-900 K.The Debye temperature increases with increasing pressure and decreases with decreasing temperature.Moreover,the Debye temperatures calculated at p=0 GPa and T=300 K are equal to be 342 and 322 K for Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge,respectively.The optical characteristics such as the real and imaginary portions of the dielectric function,the absorption coefficient,the energy-loss function,and the refractive index were investigated and discussed in more depth.

关 键 词：Magnetic metals Functional density theory Density of states Magnetic moment Optical and thermodynamic properties Rare earths 

分 类 号：TG132.2[一般工业技术—材料科学与工程] O641.1[金属学及工艺—合金]