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Volumn 88, Issue 3, 2013, Pages

Origin of the insulating state in honeycomb iridates and rhodates

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Indexed keywords


EID: 84880842627     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.035115     Document Type: Article
Times cited : (72)

References (40)
  • 4
    • 77952012002 scopus 로고    scopus 로고
    • 1745-2473 10.1038/nphys1606
    • D. Pesin and L. Balents, Nature Phys. 1745-2473 10.1038/nphys1606 6, 376 (2010).
    • (2010) Nature Phys. , vol.6 , pp. 376
    • Pesin, D.1    Balents, L.2
  • 5
    • 77957581462 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.064412
    • Y. Singh and P. Gegenwart, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.064412 82, 064412 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 064412
    • Singh, Y.1    Gegenwart, P.2
  • 7
    • 77954555976 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.105.027204
    • J. Chaloupka, G. Jackeli, and G. Khaliullin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.027204 105, 027204 (2010).
    • (2010) Phys. Rev. Lett. , vol.105 , pp. 027204
    • Chaloupka, J.1    Jackeli, G.2    Khaliullin, G.3
  • 11
    • 0000857055 scopus 로고    scopus 로고
    • Metal-insulator transitions
    • DOI 10.1103/RevModPhys.70.1039
    • M. Imada, A. Fujimori, and Y. Tokura, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.70.1039 70, 1039 (1998). (Pubitemid 128159247)
    • (1998) Reviews of Modern Physics , vol.70 , Issue.4 , pp. 1039-1263
    • Imada, M.1    Fujimori, A.2    Tokura, Y.3
  • 12
    • 0011583633 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.28.2135
    • M. R. Norman and J. P. Perdew, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.28.2135 28, 2135 (1983).
    • (1983) Phys. Rev. B , vol.28 , pp. 2135
    • Norman, M.R.1    Perdew, J.P.2
  • 15
    • 0001200132 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.55.12822
    • I. I. Mazin and V. I. Anisimov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.12822 55, 12822 (1997).
    • (1997) Phys. Rev. B , vol.55 , pp. 12822
    • Mazin, I.I.1    Anisimov, V.I.2
  • 18
    • 84874525712 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.110.097204
    • J. Chaloupka, G. Jackeli, and G. Khaliullin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.110.097204 110, 097204 (2013).
    • (2013) Phys. Rev. Lett. , vol.110 , pp. 097204
    • Chaloupka, J.1    Jackeli, G.2    Khaliullin, G.3
  • 23
    • 84880783461 scopus 로고    scopus 로고
    • arXiv: 1303.7265.
    • Qing Li, arXiv: 1303.7265.
    • Li, Q.1
  • 25
    • 78650688084 scopus 로고    scopus 로고
    • ZAACAB 0044-2313 10.1002/zaac.201000349
    • V. Todorova and M. Jansen, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.201000349 637, 37 (2011).
    • (2011) Z. Anorg. Allg. Chem. , vol.637 , pp. 37
    • Todorova, V.1    Jansen, M.2
  • 28
    • 84880769956 scopus 로고    scopus 로고
    • For initial optimization we used the vasp method with the Perdew-Burke-Ernzerhof generalized gradient functional, with the final adjustment using the all-electron wien2k code, with default settings. The latter code was also used for the total-energy and DOS calculations.
    • For initial optimization we used the vasp method with the Perdew-Burke-Ernzerhof generalized gradient functional, with the final adjustment using the all-electron wien2k code, with default settings. The latter code was also used for the total-energy and DOS calculations.
  • 32
    • 84880766434 scopus 로고    scopus 로고
    • We double checked the agreement of total energies between linearized augmented plane wave and full potential local orbital.
    • We double checked the agreement of total energies between linearized augmented plane wave and full potential local orbital.
  • 33
    • 0001667298 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.56.2556
    • I. I. Mazin and D. J. Singh, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.2556 56, 2556 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 2556
    • Mazin, I.I.1    Singh, D.J.2
  • 34
    • 84880801144 scopus 로고    scopus 로고
    • We used LDA+U with the so-called fully localized limit double counting scheme and with the Hund's rule parameter J=0.7 eV.
    • We used LDA + U with the so-called fully localized limit double counting scheme and with the Hund's rule parameter J = 0.7 eV.
  • 35
    • 84865647729 scopus 로고    scopus 로고
    • See, for example, PRBMDO 1098-0121 10.1103/PhysRevB.86.064437
    • See, for example, L. Ortenzi, I. I. Mazin, P. Blaha, and L. Boeri, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.064437 86, 064437 (2012).
    • (2012) Phys. Rev. B , vol.86 , pp. 064437
    • Ortenzi, L.1    Mazin, I.I.2    Blaha, P.3    Boeri, L.4
  • 36
    • 84880840884 scopus 로고    scopus 로고
    • arXiv: 1303.4675 reported first-principles calculation for the same compound, based on the vasp code. While their total-energy results agree with our wien2k results reasonably well, their nonrelativistic bands are more metallic in the LDA+U calculation, counterintuitively, and in contradiction to our results. Since these authors do not give many details of their calculations we could not trace the origin of this difference, but it is probably due to different cell dimensions used in that work.
    • Other recent work (Ref. and C. Cao, Y. Luo, Z. Xu, and J. Dai, arXiv: 1303.4675) reported first-principles calculation for the same compound, based on the vasp code. While their total-energy results agree with our wien2k results reasonably well, their nonrelativistic bands are more metallic in the LDA + U calculation, counterintuitively, and in contradiction to our results. Since these authors do not give many details of their calculations we could not trace the origin of this difference, but it is probably due to different cell dimensions used in that work.
    • Cao, C.1    Luo, Y.2    Xu, Z.3    Dai, J.4
  • 37
    • 12844286241 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993);
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 38
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • G. Kresse and J. Furthmüller, Comput. Mater. Sci. 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 39
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 40
    • 0001174462 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.1743
    • K. Koepernik and H. Eschrig, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1743 59, 1743 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1743
    • Koepernik, K.1    Eschrig, H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.