First-principles linear muffin-tin orbital investigations in the electronic and magnetic structures of double perovskites Ba2TMoO6 (T=V,Cr, Mn,Fe and Co) |
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Authors: | H.-E. Mohamed Musa Saad |
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Affiliation: | Department of Physics, College of Science, Qassim University, Borida 51452, KSA, Saudi Arabia |
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Abstract: | The electronic and magnetic structures of ordered double perovskites Ba2TMoO6 (T=V, Cr, Mn, Fe and Co) are systematically investigated by means of the first-principle linear muffin-tin orbitals with the atomic-sphere approximation (LMTO-ASA) method. The calculations are performed by using the both local spin density approximation (LSDA) and the LSDA+U Coulomb interaction schemes. The results show a half-metallic ferrimagnetic ground states for T=Cr, Fe and Co in LSDA+U treatment, whereas half-metallic ferromagnetic character is observed for T=V. For T=Mn, insulating ground state is obtained, stabilized in the antiferromagnetic state. The LSDA+U calculations yield better agreement with the theoretical and the experimental results than do the LSDA. |
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Keywords: | Double perovskites Electronic structure Magnetic structure LMTO-ASA method LSDA+U scheme |
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