First-principles linear muffin-tin orbital investigations in the electronic and magnetic structures of double perovskites Ba₂TMoO₆ (T=V, Cr, Mn, Fe and Co)

详细信息	查看全文 | 推荐本文 |

• 作者：H.-E. Mohamed Musa Saad ; ^{musa.1964@gmail.com}
• 关键词：Double perovskites ; Electronic structure ; Magnetic structure ; LMTO-ASA method ; LSDA+U scheme
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 July, 2012
• 卷：407
• 期：13
• 页码：2512-2518
• 文件大小：310 K

摘要

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.