Application of GGA to a Study of Structural and Magnetic Properties of 3d Transition Metals
Structural and magnetic properties of bcc, fcc, and hep Fe and Mn are calculated by use of the generalized gradient approximation (GGA) proposed by Perdew and Wang. For both metals calculated results reproduce most of relevant cohesive properties found experimentally. For example, the pressure induced hcp-bcc phase transition of Fe can be successfully described and an antiferromagnetic ground state is predicted for the fcc structure of Mn with lattice constant and magnetic moment in good agreement with the experiment. Investigation of finite temperature behaviors of bcc, fcc, and hcp Mn by use of quasi-harmonic approximation removes apparent difficulties observed in the calculated results when compared with the experimental facts at high temperature.
KeywordsGeneralize Gradient Approximation Local Density Approximation Total Energy Difference Atomic Sphere Approximation CuAu Alloy
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