FP-LAPW based first principles study of RAlO3 (R = Dy and Tb) using density functional theory: A GGA+Ustudy

International Conference and Exhibition on Mesoscopic & Condensed Matter Physics

June 22-24, 2015 Boston, USA

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

Abstract :

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.

Biography :

Email: sndp.chettri@gmail.com