Theoretical investigation of magnetic, electronic, thermoelectric and thermodynamic properties of Fe2TaZ (Z= B, In) compounds by GGA and GGA+U approaches

The electronic, magnetic, and optical properties of double perovskite La2BB′O6 (B = Cr, V and B′ = Co, Ni and Sc)

“…We performed structural, electronic, magnetic and optical property calculations for La 2 BB ′ O 6 (B = Cr, V and B ′ = Co, Ni and Sc) double perovskite compounds using GGA [32][33][34] and GGA (+U) 35,36 (hybrid term) techniques within the framework of density functional theory (DFT). 37,38 Full structural optimization was carried out by using the full-potential linearized augmented plane wave (FP-LAPW) method 39,40 as implemented in WIEN2K soware 41 (updated UNIX versions of the original Wien2K code are called Wien93, Wien95 and Wien97).…”

“…The WIEN2K soware was used to calculate the lattice parameter, band structure, charge density and exchange-correlation potential (V Exc ). The charge density and potential were extended in terms of spherical harmonics inside the muffin-tin spheres in terms of the augmented plane wave (APW) [32][33][34][35][36] outside the muffin-tin spheres. In WIEN2K, the basis set APW+ local is used inside the atomic sphere for chemically important orbitals, while FP-LAPW is used for others, therefore it is based on the combination of both techniques.…”

“…Although double perovskites are widely studied materials due to their potential applications, no detailed theoretical and experimental studies are available for La based La 2 BB ′ O 6 (B = Cr, V and B ′ = Co, Ni and Sc) double perovskite compounds. Herein, we conclusively theoretically predict the structural, electronic, magnetic and optoelectronic properties of La 2 BB ′ O 6 (B = Cr, V and B ′ = Co, Ni and Sc) double perovskites using rst principle generalized gradient GGA [32][33][34] and GGA (+U) 35,36 approximation calculations, considering the ferromagnetic state in the tetragonal structure (14/mmm, No. 139).…”

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

“…All the required parameters and energy eigenvalues are derived from our previous WIEN2K calculation results. Further details of the thermoelectric calculations can be found in reference [45,46].…”

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

“…If one of the X atoms is replaced by a different transition metal element X', new equiatomic quaternary Heusler alloys (EQHAs) are obtained with a structure of XX'YZ and a stoichiometric ratio of 1:1:1:1 to allocate the F4-3m (226) space group. [1][2][3][4][5][6][7][8][9][10] Researches on quaternary Heusler compounds reveal excellent halfmetallic behaviors, [11][12][13][14] high Currie temperature, 15,16 and gap-free semiconductor properties 2,17,18 for this class of materials to introduce these compounds to be suitable for spintronics-based applications. 19,20 For example, the integer value of the magnetic moment for CoFeCrGe confirms the half-metallic behavior in this compound.…”