AB-INITIO CALCULATIONS OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF LiRh2Si2

Authors : Gülten KAVAK BALCI, Seyfettin AYHAN

Pages : 7-14

Doi:10.23884/mejs.2018.4.1.02

View : 54 | Download : 8

Publication Date : 2018-06-04

Article Type : Conference Paper

Abstract :Abstract In this study, we investigated the structural, electronic and magnetic properties of the tetragonal LiRh 2 Si 2 using the full-potential linearized augmented plane wave insert ignore into journalissuearticles values(FP-LAPW);. The structural calculations were performed with four exchange and correlation potential insert ignore into journalissuearticles values(GGA- PBE, LDA-PW, GGA-WC and GGA-PBEsol);, the electronic and magnetic properties were performed with GGA-PBE implemented in Wien2k code. We have obtained the cell dimensions, bulk modulus, and its pressure derivative.  The calculated lattice parameters are in good agreement with experimental and previous theoretical results. We calculated cohesive energy as 4,95 eV/atom and LiRh2Si 2 has good stability. Electron density plot of LiRh 2 Si 2 shows strong covalent interactions between Si-Si and Rh-Si elements. We performed spin polarize calculation of Density of States insert ignore into journalissuearticles values(DOS);.  Electronic band chart that show LiRh 2 Si 2 has metallic feature for both spin up and spin down configurations. The spin up and spin down electronic band chart nearly symmetric so the compounds has nonmagnetic feature. We searched pressure effect on magnetic moment of LiRh 2 Si 2 . The magnetic moment of   LiRh 2 Si 2 has been found 0.00075 insert ignore into journalissuearticles values( );  and it  decreased with increase of pressure. 
Keywords : LiRh2Si2, Ab intio calculations, Wien2k, FPLAPW, structural properties, magnetic properties

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