TY - JOUR
T1 - Ab initio studies on the interplay between spin-orbit interaction and coulomb correlation in Sr 2IrO 4 and Ba 2IrO 4
AU - Arita, R.
AU - Kune, J.
AU - Kozhevnikov, A. V.
AU - Eguiluz, A. G.
AU - Imada, M.
PY - 2012/2/22
Y1 - 2012/2/22
N2 - Ab initio analyses of A 2IrO 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 Néel 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 Néel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.
AB - Ab initio analyses of A 2IrO 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 Néel 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 Néel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.
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U2 - 10.1103/PhysRevLett.108.086403
DO - 10.1103/PhysRevLett.108.086403
M3 - Article
AN - SCOPUS:84857530414
SN - 0031-9007
VL - 108
JO - Physical Review Letters
JF - Physical Review Letters
IS - 8
M1 - 086403
ER -