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

Year 2018, Volume: 4 Issue: 1, 7 - 14, 04.06.2018

Gülten Kavak Balcı , Seyfettin Ayhan

https://doi.org/10.23884/mejs.2018.4.1.02

Abstract

Abstract In this study, we investigated the structural,
electronic and magnetic properties of the tetragonal LiRh₂Si₂
using the full-potential linearized augmented plane wave (FP-LAPW). The
structural calculations were performed with four exchange and correlation
potential (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 LiRh2Si₂
has good stability. Electron density plot of LiRh₂Si₂
shows strong covalent interactions between Si-Si and Rh-Si elements. We
performed spin polarize calculation of Density of States (DOS).  Electronic band chart that show LiRh₂Si₂
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 LiRh₂Si₂.
The magnetic moment of   LiRh₂Si₂
has been found 0.00075 ()  and it  decreased with increase of pressure. 

Keywords

LiRh2Si2, Ab-intio calculations, Wien2k, FPLAPW, structural properties, magnetic properties

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