Electronic Structure Research on Lattice Stability of V,Nb, and Ta by Density Functional Theory |
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| Authors: | Hui-jin Tao Fang-ming Wan Wei-min Chen |
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| Affiliation: | School of Materials Science and Engineering, Central South University, Changsha 410083, China;Key Lab of Nonferrous Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410083, China |
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| Abstract: | The difference of energy and electronic structure of V, Nb, and Ta in different crystalline structures were investigated by different methods in density functional theory (DFT). Latticeconstants, total energies, and densities of states of these metals were calculated using the plane-wave pseudopotential method in DFT. Results were compared with those of projector augmented wave method, CALPHAD method, and experiments. Total energy and electronic structure analyses showed that valence electrons mostly transferred from s to p or d state, changing obviously with both the crystal structure and the elemental period number from V to Ta and leading to stronger cohesion, higher cohesive energy and more stable lattice of heavier metals. |
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| Keywords: | V Nb Ta Lattice stability Density functional theory |
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