DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba3TiRu2O9 and Ba3ZrRu2O9

被引：0
|
作者：
Zada, Rahman [1 ]
Ali, Zahid [1 ,2 ]
Mehmood, Shahid [1 ]
机构：
[1] Univ Malakand, Dept Phys, Chakdara 18800, Pakistan
[2] Univ Malakand, Ctr Computat Mat Sci, Chakdara 18800, Pakistan
来源：
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS | 2024年 / 34卷 / 07期
关键词：
Perovskites; Ab-initio study; Structural properties; Electronic properties; Magnetic properties; Spintronics; 1ST PRINCIPLES; MN; FE; SUBSTITUTION; PROGRAM; SERIES; OXIDE; CO;
D O I：
10.1007/s10904-023-02993-2
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
Hexagonal perovskites Ba3TiRu2O9 and Ba3ZrRu2O9 are investigated in the framework of density functional theory (DFT) utilizing the generalized gradient approximation plus Hubbard (U) (GGA + U) and modified Becke Johnson (GGA + mBJ) potential. Stable magnetic phase energies and magnetic susceptibility describe the antiferromagnetic (AFM) nature of Ba3TiRu2O9 and paramagnetic (PM) nature of Ba3ZrRu2O9. The electronic band profiles of these perovskites in their respective magnetic phases and electrical resistivity show that both compounds are metallic in nature. Due to high Neel temperature and AFM nature makes Ba3TiRu2O9 suitable candidates for spintronic and magnetic cloaking applications while PM metallic nature of Ba3ZrRu2O9 make it useful for biological applications to control signal to noise ratio
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页码：3115 / 3126
页数：12
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