Research Information System
Modern Physics Letters B, vol.38, no.28, 2024 (SCI-Expanded, Scopus)
The structural, electronic, elastic, thermoelectric and optical properties of CeBO3 (B = Be, Mg) oxide perovskites were investigated using density functional theory. Exchange and correlation e®ects were addressed through the GGA approximation and the TB-mBJ potential. Thermodynamic stability was con¯rmed by assessing cohesive energy and formation enthalpy. The band structures reveal a semiconductor nature with a moderate indirect band gap of 0.73 (CeBeO3) and 0.51 (CeMgO3). The TB-mBJ approximation has enhanced the gap value with a 55% approaching rate. These compounds exhibited a rigid and elastically anisotropic behavior with chemical bonds manifesting as a mixture of metallic and covalent types. The CeBeO3 displayed ductility while CeMgO3 exhibited brittleness. The optical examination suggests that these oxides exhibit activity across a broad range of the electromagnetic spectrum. Their strong re°ectivity in the near-infrared region was particularly noteworthy suggesting potential use as e®ective shields in this domain. The replacement of beryllium with a magnesium atom enhanced thermoelectric performance by reducing thermal conductivity and increasing the merit factor. Based on the obtained results, the semiconductor perovskites CeBeO3 and CeMgO3 hold promise for e±cient applications in optical and thermoelectric devices.