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

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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

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Section

Research Article