First Principles Study of Electronic Structure and Magnetic Properties of TMH (TM = Cr, Mn, Fe, Co)‎

الملخص EN

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 transition metal hydrides (TMH) (TM = Cr, Mn, Fe, Co).

The structural property, electronic structure, and magnetic properties are investigated.

A pressure induced structural phase transition from cubic to hexagonal phase is predicted at the pressures of 50 GPa for CrH and 23 GPa for CoH.

Also, magnetic phase transition is observed in FeH and CoH at the pressures of 10 GPa and 180 GPa, respectively.