Calculation of Structural, Electronic and Optical Properties of Double Perovskite Ca2CrNbO6

被引：0
|
作者：
Benosmane, W. [1 ]
Benatmane, S. [2 ,3 ]
Bentata, R. [1 ]
Benstaali, W. [1 ]
机构：
[1] Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria
[2] Univ Abdelhamid Ibn Badis Mostaganem, Fac Sci & Tech, Dept Sci & Tech, Mostaganem 27000, Algeria
[3] Univ Djillali Liabes Sidi Bel Abbes, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria
来源：
SPIN | 2021年 / 11卷 / 02期
关键词：
Electronic properties; half-metallic; optic properties; FP-LAPW; method mBJ; MAGNETIC-PROPERTIES; OXIDE;
D O I：
10.1142/S2010324721500120
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The structural electronic and magnetic properties of the double perovskite Ca2CrNbO6 in the cubic structure are investigated using the empirical full-potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT). These properties are calculated using the Generalized Gradient Approximation (GGA), GGA+U and modified Becke-Johnson mBJ-GGA. In addition, the real and imaginary parts of the optical dielectric function and the reflectivity, and the refractive spectra are computed and the main features shown by their spectra are ascertained on the base of the investigation of density of states.
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页数：9
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