First principles calculation were performed using Tight-binding LMTO method with Local density approximation (LDA) and Atomic sphere approximation (ASA) to understand the electronic and magnetic properties of FeH and CoH. Our results indicate that both FeH and CoH is ferromagnetic at normal pressure and a pressure induced magnetic phase transition from ferromagnetic to nonmagnetic phase at high pressure is predicted. At normal pressure, the estimated magnetic moments are 4.99 (μB/FeH) and 1.72 (μB/CoH). It is in agreement with the experimental value.

Topics
Electronic structure, Local density approximations, Atomic sphere approximation, First-principle calculations, Phase transitions, Electromagnetism, Algorithms and data structure, Magnetic properties, Materials properties, Public policy and governance
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© 2012 American Institute of Physics.
2012
American Institute of Physics
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