Abstract
Thulium telluride (TmTe) has been studied theoretically using DFT (density functional theory) by GGA approximation. Structural phase transition, volume collapse and other ground state properties have been investigated. The enthalpy calculations show that present rare earth compound undergoes a structural phase transition from NaCl-type (B1) structure to CsCl-type (B2) structure. The electronic band structure, density of states and partial density of states of TmTe have also been reported. The calculated equilibrium structural parameters like lattice constant (a0), bulk modulus (B) and its pressure derivative (B′) are in good agreement with the available results. Phase transition and volume collapse (%) are also in fair agreement with others results.
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