Structural and electronic properties of perovskite hydrides ACaH3 (A=Cs and Rb)
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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2015-12-01
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| Series: | Bibechana |
| Subjects: | |
| Online Access: | https://www.nepjol.info/index.php/BIBECHANA/article/view/13437 |
| Summary: | 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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| ISSN: | 2091-0762 2382-5340 |