Sandeep1, D P Rai2, 3, A Shankar1, M P Ghimire4 and R K Thapa1
1Mizoram University, India 2Pachhunga University College, India 3Computational Sicence Research Center, China 4Condensed Matter Physics Research Center, Nepal
Posters-Accepted Abstracts: J Material Sci Eng
Density functional theory (DFT) based calculations of electronic and magnetic properties of RAlO3 (Dy and Tb) have been performed using FP-LAPW method within the framework of the LSDA+U approach. There are-earth aluminates have attracted much attention because of the presence of the highly localized f-electrons of rare-earth, with high density of states near Fermi level. The calculations performed near the Fermi level of density of states shows the compound to be suitable for thermoelectric application. The exchangesplitting of R-4f states were analysed to explain the behaviour of RAlO3.
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