Band structure and stability of the compound Cd3Mg
G. E. GrechnevPhysicotechnical Institute of Low Temperatures, Academy of Sciences of the Ukrainian SSR, KharkovI. V. SvechkarevPhysicotechnical Institute of Low Temperatures, Academy of Sciences of the Ukrainian SSR, KharkovV. V. KhotkevichPhysicotechnical Institute of Low Temperatures, Academy of Sciences of the Ukrainian SSR, Kharkov
ABI
Abstract
Using nonlocal semi-empirical pseudopotentials, we calculate the electron energy spectrum of the compound Cd3Mg at T = 0. The detailed dependences of the density of electron states indicate significant differences between the band structures of Cd3Mg and pure cadmium. We trace the evolution of the total energy of the crystal during the transition from cadmium to the disordered phase and then the ordered phase of Cd3Mg. The energy of the band structure is shown to be a minimum in the ordered phase.
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