First Principles Study of Titanium Hydrides, TiHn: n = 1, 2, 3; Energetics and Phase Transition

First Principles Study of Titanium Hydrides, TiHn: n = 1, 2, 3; Energetics and Phase Transition

The electronic structure and structural phase transition of TiHn (n = 1, 2 and 3) are investigated using the Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) method with Local density approximation (LDA) and Atomic sphere approximation (ASA). The equilibrium geometries, the electronic band structur...

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Bibliographic Details
Main Authors: Shunmugam KANAGAPRABHA, Ratnavelu RAJESWARAPALANICHAMY, Kombiah IYAKUTTI
Format: Article
Language:English
Published: Walailak University 2014-01-01
Series:Walailak Journal of Science and Technology
Subjects:
Ab initio calculations
electronic structure
phase transition
Online Access:http://wjst.wu.ac.th/index.php/wjst/article/view/510

Internet

http://wjst.wu.ac.th/index.php/wjst/article/view/510

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