Effects of high pressure on ScMN2-type (M = V, Nb, Ta) phases studied by density functional theory
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In this article, the formation enthalpy relative to the competing binary phases, electronic density of states and elastic constants (cij), bulk (B), shear (G) and Young's (E) modulus as the pressure is varied from 0 to 150 GPa.Abstract:
ScMN2-type (M = V, Nb, Ta) phases are layered materials that have been experimentally reported for M = Ta and Nb, but their high-pressure properties have not been studied. Here, we have used first-principles calculations to study their thermodynamic stability, elastic and electronic properties at high-pressure. We have used density functional theory to calculate the formation enthalpy relative to the competing binary phases, electronic density of states and elastic constants (cij), bulk (B), shear (G) and Young’s (E) modulus as the pressure is varied from 0 to 150 GPa. Our results show that when the pressure increases from 0 to 150 GPa, elastic constants, bulk, shear and elastic moduli increase in the range 53–216% for ScTaN2, 72–286% for ScNbN2, and 61–317% for ScVN2.read more
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Georg Kresse,Jürgen Hafner +1 more
TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.