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Title: mBJLDA approach for optical properties of Nowontny-Juza LiMgZ (Z = P, As) compounds

First principles approach has been utilized to investigate electronic and optical properties of LiMgZ (Z = P, As) Newontny-Juza compounds. The exchange and correlation (XC) effects are taken into account by a semi local, orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA). The local orbital independent mBJ potential could provide better band gap/ HM gap due to its capability to catch the essentials of hybrid functionals. The positive values of real dielectric-function rule out the possibility of showing magnetism by these compounds and stabilize the semiconducting state. The shifting of peaks in optical spectra towards high energy is due to increasing indirect band gap from LiMgP to LiMgAs.
Authors:
 [1] ; ;  [2]
  1. Department of Physics, K.L. Polytechnic College, Roorkee-247667, Uttrakhand (India)
  2. Department of Physics, Kurukshetra University, Kurukshetra-136119, Haryana (India)
Publication Date:
OSTI Identifier:
22269266
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; ARSENIC COMPOUNDS; CORRELATIONS; DENSITY; DIELECTRIC MATERIALS; FUNCTIONALS; MAGNETISM; OPTICAL PROPERTIES; PEAKS; SPECTRA