First-principles linear 'muffin-tin orbital investigations in the electronic and magnetic structures of double perovskites Ba2TMoO6 (T=V, Cr, Mn, Fe and Co)

作者：Saad H E Mohamed Musa^*

来源：Physica B: Condensed Matter , 2012, 407(13): 2512-2518.

DOI：10.1016/j.physb.2012.03.058

• Double perovskites
• Electronic structure
• Magnetic structure
• LMTO-ASA method
• LSDA plus U scheme

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.

• 出版日期2012-7-1