Electronic structure of hcp transition metals
نویسندگان
چکیده
منابع مشابه
Effects of the crystal structure in the dynamical electron density-response of hcp transition metals
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay between the crystal structure and the electron dynamics by investigating the loss function, and the associated dielectric function, for wave-vector transfers perpendicular and parallel to the hexagonal plane. As expected...
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Ohad Levy,1,2 Gus L. W. Hart,3 and Stefano Curtarolo1,4,* 1Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA 4Department of Materials and Interfaces, Weizmann ...
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Recent experiments showed that Co undergoes a phase transition from the ferromagnetic hcp phase to the nonmagnetic fcc one around 100 GPa. Since the transition is of first order, a certain region of coexistence of the two phases is present. By means of ab initio calculations, we found that the hcp phase itself undergoes a series of electronic topological transitions (ETTs), which affects both e...
متن کاملEffect of pressure on the electronic structure of hcp Titanium
The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When this process was repeated for several pressures, the effect of pressure on the lattice parameters was revealed. The calculated lattice parameters were in good a...
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This paper develops a new constitutive model for HCP metals subjected to high strain, high strain rate and high temperature based on the theory of thermally activated dislocation motion in crystal materials. The constitutive parameters of the material are determined by a new efficient method composed of a global genetic algorithm and a local penalty-function algorithm, which guarantees that the...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1975
ISSN: 0556-2805
DOI: 10.1103/physrevb.12.3084