Abstract
Ab initio calculation on B2-Magnesium rare earth (RE), MgRE (RE=Sc, Y and La) intermetallics have been performed at T=0K with respect to their structural, electronic and thermal properties. The structural and electronic properties are derived using self-consistent tight binding linear muffin tin orbital method at ambient and at high pressure. Other properties like density of states, bulk modulus, electronic and lattice heat capacities for MgRE are calculated and discussed.
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