First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis

Abstract

The primary objective of contemporary manufacturing is to produce items that are low-cost, environmentally friendly, and energy efficient. This study aimed to investigate compounds that fulfil these criteria, with a focus on CdCrO3. The full potential linearized augmented plane wave program (FP LAPW), as in Wien2K, was employed to examine the structural, electronic, thermodynamic, and transport characteristics of the material. Structural optimization was carried out using generalized gradient approximation (GGA), with lattice constants that were deemed satisfactory based on previous theoretical and experimental results. Calculations of the magnetic characteristics of CdCrO3 show that the Cr atoms are principally responsible for magnetism. The quasi-harmonic Debye model allows for the identification of thermodynamic properties including trends, the relative Debye temperature, thermal expansion parameter, relative volume, and heat capacity at various pressures and temperatures. At constant volume, a heat capacity of 52 J/mol K was determined. The thermoelectric properties were examined using the Boltzmann transport offered by the BoltzTrap program. At room temperature, CdCrO3 had a figure of merit (ZT) value that was almost equal to one, indicating that it may be used to make thermoelectric devices with the highest possible efficiency.