First Principles Study of Electronic Structure, Structural Properties and Superconductivity of Nickel Hydride

Walailak Journal of Science and Technology

Shunmugam KANAGAPRABHA¹  RATNAVELU Rajeswarapalanichamy²  Asvini MEENAATCI²  Kombiah IYAKUTTI³ 

[1] Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu 628003;Department of Physics, Nadar Mahajana Sangam S. Vellaichamy Nadar College, Madurai, Tamil Nadu 625019;School of Physics, Madurai Kamaraj University, Tamil Nadu 625021;

关键词: Ab initio calculations;    electronic structure;    phase transition;    mechanical properties;    superconductivity;   

DOI  :  10.2004/wjst.v9i2.231

来源: DOAJ

【 摘 要 】

First principles calculation were performed using Tight-binding 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 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 NaCl structure, NiH2 is CaF2 structure and NiH3 is AlH3 structure at normal pressure. Our result indicates that the maximum storage capacity achieved was 4.9% for NiH3. In particular there is a non occurrence of superconductivity in NiH. But an increase in Tc is predicted due to the addition of H atoms. The obtained Tc values for NiH2 and NiH3 are 5K and 10K respectively at normal pressure. Also, it is found that the Tc value increases as the pressure increases.

【 授权许可】

Unknown