Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Abstract

Based on the density‐functional theory, the first‐principles spin‐polarized calculations of the electronic structure and thermoelectric characteristics of Ba2LuTa0.75TM0.25O6 are presented. The results show that Ba2LuTa0.75(Co and Cr)0.25O6 materials exhibit a complete half‐metallic (HM) characteristic with a total spin moment of 2.00 and 1.00 μB and an HM flip gap of (Eg↑ = 0.22 eV) and (Eg↓ = 0.51 eV), respectively, whereas Ba2LuTa0.75(Fe and Mn)0.25O6 materials exhibit a metallic behavior. The prediction of HM ferromagnetism with spin polarization makes these materials a good candidate for spintronics applications. Moreover, thermoelectric properties of the materials under focus are examined and discussed using a transport quasi‐classical theory.

Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

“…All the atoms and cell parameters were relaxed by minimizing the interatomic forces up to 5 meV/Å. The DFT method has proven to be one of the most accurate methods for the computation of the electronic structure of solids 30–38 …”

“…The DFT method has proven to be one of the most accurate methods for the computation of the electronic structure of solids. [30][31][32][33][34][35][36][37][38] The thermoelectric properties were calculated using the semi-classical Boltzmann transport theory and the rigid band approach, as implemented in the BoltzTraP code. 39 The BoltzTraP code utilizes the Boltzmann transport equation (BTE) which is a complicated nonlinear integro-differential equation and very complicated.…”

Probable thermoelectric materials for promising candidate of optoelectronics for Ba‐based complex perovskite compounds

“…The main reason to select this method is that it has been considered the most reliable method for calculating the electronic and structural properties. [26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41] The GGA-sol is used for band structure calculations. 42 In this condition, the band structure and density of state were calculated using the cutoff at 571 eV and k-point at 10 Â 10 Â 11 with the Vanderbilt-type ultrasoft pseudopotentials.…”

“…The method of generalized gradient approximation (GGA) 24 with PW96 was executed for the optimization of the structure from the CASTEP code from Materials Studio version 8.0, 25 and it was used to calculate the band structure, total density of states (TDOSs), and partial density of states. The main reason to select this method is that it has been considered the most reliable method for calculating the electronic and structural properties 26‐41 . The GGA‐sol is used for band structure calculations 42 .…”

Understanding charge transport and dielectric relaxation properties in lead-free Cs2ZrCl6 nanoparticles

“…15,16 Consequently, researchers have placed significant emphasis on the synthesis and characterization of these materials, with a particular focus on their optical and optoelectronic properties. 17–19 Despite progress in Cs 2 ZrCl 6 research, a comprehensive understanding of its electrical transport mechanisms and dielectric behavior remains elusive.…”