Abstract
Structural, optoelectronic, magnetic, thermal and thermoelectric properties of orthorhombic perovskite Europium chromate EuCrO3 are investigated using ab-initio calculations. The energy band gap is describe more accurately by using the GGA plus Tran–Blaha-modified Becke–Johnson (TB-mBJ–GGA) ensuring a semiconductor behavior. Structural results found in the course of this study agree well with experimental measurements and show that the ground state of EuCrO3 is ferromagnetic. Electronic results ensure that this compound is semiconductor having an indirect band gap. The magnetic properties reveal that the total magnetic moment, which is up to 8 μB,is mainly due to Eu atoms contribution. The optical transitions are investigated via dielectric function along with other related optical constants such as refractive index and absorption coefficient. Optical absorption studies indicate that the material acquires an indirect band gap with an energy of about 2.15 eV, suggesting its interest for potential application in optoelectronic devices. Thermal properties are also investigated through Debye quasi-harmonic model. The p-type semiconducting character of the perovskite EuCrO3 has been forecast by transport properties analysis.
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