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Yun-Ping Liu, Huei-Ru Fuh and Yin-Kuo Wang
The research based on density functional theory was carried out using generalized gradient approximation (GGA) for full-structural optimization and the addition of the correlation effect (GGA + U (Coulomb parameter)) in a double perovskite structure, A2B...
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Yun-Ping Liu, Huei-Ru Fuh and Yin-Kuo Wang
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Haishen Huang, Kun Yang, Wan Zhao, Tingyan Zhou, Xiude Yang and Bo Wu
In this paper, the structure and the electronic and magnetic properties of VFeScZ (Z = Sb, As, P) series alloys are systematically studied based on the Perdew?Burke?Ernzerhof (PBE) generalized gradient approximation (GGA) calculation within the first-pri...
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