Ab initio studies on the interplay between spin-orbit interaction and coulomb correlation in Sr 2IrO 4 and Ba 2IrO 4

R. Arita, J. Kune, A. V. Kozhevnikov, A. G. Eguiluz, Masatoshi Imada

Research output: Contribution to journalArticle

175 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number086403
JournalPhysical Review Letters
Volume108
Issue number8
DOIs
Publication statusPublished - 2012 Feb 22
Externally publishedYes

Fingerprint

spin-orbit interactions
insulators
metals
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Ab initio studies on the interplay between spin-orbit interaction and coulomb correlation in Sr 2IrO 4 and Ba 2IrO 4 . / Arita, R.; Kune, J.; Kozhevnikov, A. V.; Eguiluz, A. G.; Imada, Masatoshi.

In: Physical Review Letters, Vol. 108, No. 8, 086403, 22.02.2012.

Research output: Contribution to journalArticle

Arita, R. ; Kune, J. ; Kozhevnikov, A. V. ; Eguiluz, A. G. ; Imada, Masatoshi. / Ab initio studies on the interplay between spin-orbit interaction and coulomb correlation in Sr 2IrO 4 and Ba 2IrO 4 In: Physical Review Letters. 2012 ; Vol. 108, No. 8.
@article{29b00dd976c74a13a336f085509d618f,
title = "Ab initio studies on the interplay between spin-orbit interaction and coulomb correlation in Sr 2IrO 4 and Ba 2IrO 4",
abstract = "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 N{\'e}el 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 N{\'e}el order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.",
author = "R. Arita and J. Kune and Kozhevnikov, {A. V.} and Eguiluz, {A. G.} and Masatoshi Imada",
year = "2012",
month = "2",
day = "22",
doi = "10.1103/PhysRevLett.108.086403",
language = "English",
volume = "108",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "8",

}

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, Masatoshi

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.

UR - http://www.scopus.com/inward/record.url?scp=84857530414&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84857530414&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.108.086403

DO - 10.1103/PhysRevLett.108.086403

M3 - Article

AN - SCOPUS:84857530414

VL - 108

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 8

M1 - 086403

ER -