Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2IrO4 and Ba2IrO4
Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2IrO4 and Ba2IrO4
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DOI：
10.1103/physrevlett.108.086403
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发表时间：
2012-02-22
影响因子：
8.6
通讯作者：
Imada, M.
中科院分区：
文献类型：
--
作者：
Arita, R.;Kunes, J.;Imada, M.
对A(2)IrO(4)(A=Sr；Ba)进行了从头算分析。基于动力学平均场理论，求解了Ir 5dt(2g)流形从全局能带结构向下折叠的有效Hubbard模型。计算结果正确地再现了顺磁性金属在Neel温度T-N以下连续转变为绝缘体的过程。这些化合物不属于莫特绝缘体，而属于斯莱特绝缘体。然而，绝缘带隙是由Neel有序和显著的能带重整化共同开启的，这也体现在量子临界点附近顺磁相中的2D不良金属行为。
Ab initio analyses of A(2)IrO(4) (A = Sr; Ba) are presented. Effective Hubbard-type models for Ir 5d t(2g) manifolds downfolded from the global band structure are solved based on the dynamical mean-field theory. The results for A Sr and Ba correctly reproduce paramagnetic metals undergoing continuous transitions to insulators below the Neel temperature T-N. These compounds are classified not into Mott insulators but into Slater insulators. However, the insulating gap opens by a synergy of the Neel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.