Structural and electronic properties of perovskite hydrides ACaH3 (A=Cs and Rb)

Authors

  • S Lamichhane Central Department of Physics, Tribhuvan University, Kathmandu
  • B Aryal Central Department of Physics, Tribhuvan University, Kathmandu
  • GC Kaphle Central Department of Physics, Tribhuvan University, Kathmandu, Nepal; Tri-Chandra Multiple Campus, Ghantaghar, Kathmandu, Nepal; Condensed Matter Physics Research Center, Butwal, Rupandehi
  • NP Adhikari Central Department of Physics, Tribhuvan University, Kathmandu

DOI:

https://doi.org/10.3126/bibechana.v13i0.13437

Keywords:

Projected density of states, perovskite, charge density and TB-LMTO-ASA

Abstract

We have performed structural properties, electronic properties, charge density and potential distribution of CsCaH3 and RbCaH3 using TB-LMTO-ASA approach under local density approximation.  Our findings show that both CsCaH3 and RbCaH3 are non-magnetic and then insulators with estimated direct band gaps (M-M) of 3.15 eV and 3.17 eV respectively. Our estimated values of band gap suggest to both materials as better candidate for the high frequency ultra-violet devices. Furthermore, role of corner atoms in perovskite hydrides are also presented in this study. Present calculations agree well with the previous work.

BIBECHANA 13 (2016) 94-99

Downloads

Download data is not yet available.
Abstract
1029
PDF
947

Downloads

Published

2015-12-03

How to Cite

Lamichhane, S., Aryal, B., Kaphle, G., & Adhikari, N. (2015). Structural and electronic properties of perovskite hydrides ACaH3 (A=Cs and Rb). BIBECHANA, 13, 94–99. https://doi.org/10.3126/bibechana.v13i0.13437

Issue

Vol. 13 (2016)

Section

Research Articles

License

This license enables reusers to distribute, remix, adapt, and build upon the material in any medium or format for noncommercial purposes only, and only so long as attribution is given to the creator.