Premium
Evincing Structural, Electronic, and Magnetic Attributes of LaFe 0.5 A 0.5 O 3 ( A = Co, Cr, and Ti): DFT‐GGA Recapitulation
Author(s) -
Tariq Saad,
Mubarak A. A.,
Mahmood Asif,
Ramay Shahid Mahmood
Publication year - 2020
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.202000135
Subject(s) - condensed matter physics , curie temperature , ferromagnetism , materials science , spintronics , seebeck coefficient , density functional theory , fermi level , dopant , magnetic moment , thermoelectric effect , electrical resistivity and conductivity , ground state , electronic structure , doping , thermodynamics , chemistry , physics , computational chemistry , atomic physics , quantum mechanics , electron
In this article, density functional theory studies are being performed on LaFe 0.5 A 0.5 O 3 ( A = Co, Cr, and Ti) (LFAO). The structural stability of LFAO is inspected using ground state optimization, and enthalpy of formation. The results unveil that LFAO is a ferromagnetic half metallic compound. The calculated magnetic moments, Curie temperature, and electronic band gap are found to change with substitution atoms. All these attributes are explained in detail using DOS and Fermi surface analysis. The results match well with the available literature. The Seebeck coefficient, electrical and thermal conductivity with respect to a time constant are computed using BoltzTrap code. The present dopant compounds show p‐type character with a hole charge carrier. It is expected that studied compounds can be useful for novel spintronic and thermoelectric applications.