| Autor: |
Kanagaprabha, Shunmugam, Meenaatci, Asvini, Rajeswarapalanichamy, Ratnavelu, Iyakutti, Kombiah |
| Předmět: |
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| Zdroj: |
Walailak Journal of Science & Technology; Jun2012, Vol. 9 Issue 2, p115-126, 12p |
| Abstrakt: |
First principles calculations are performed using a tight-binding linear muffin-tin orbital (TB-LMTO) method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of nickel hydride. The equilibrium geometries, the electronic band structure, the total and partial density of states (DOS) are obtained under various pressures and are analyzed in comparison with the available experimental and theoretical data. The most stable structure of NiH is the NaCl structure, NiH2 the CaFi structure and NiH3 the A1H3 structure at normal pressure. Our result indicates that the maximum storage capacity achieved is 4.9 % for NiH3. In particular there is no superconductivity in NiH. An increase in Tc is predicted due to the addition of H atoms. The obtained Tc values for NiH2 and NiH3 are 5 K and 10 K respectively at normal pressure. Also, it is found that the superconducting transition temperature (Tc) increases as the pressure increases. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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