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Ueff data for LDA(GGA)+U

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S. Satpathy, Phys. Rev. Lett. 76 (1996) 960-963.
Parameters of the electron-electrion interaction for LaMO3.
Perovskite Oxides: La1-xCaxMnO3
CaMnO3: Mn 3d, U=10.0 eV, J=0.86 eV
LaMnO3: Mn 3d, U=10.1 eV, J=0.88 eV
ZnTe: U=7.8 eV
MnO: U=6.9 eV
Mn 3d (bear U=20 eV, U=12.8 eV with relaxation effects, futher reduces U in the solid)
(Fig.1 is same results in I. Solovyev et al., Phys. Rev. B 53 (1996) 7158-7170.)
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I. Solovyev et al., Phys. Rev. B 53 (1996) 7158-7170.
LSDA+U (Fig.2)
LaTiO3: Ti 3d, Ueff=2.3 eV, Optical gap 0.1 eV
LaVO3 : V  3d, Ueff=1.9 eV, Optical gap 1.1 eV
LaCrO3: Cr 3d, Ueff=1.7 eV, Optical gap 3.4 eV
LaMnO3: Mn 3d, Ueff=0   eV, Optical gap 1.1 eV
LaFeO3: Fe 3d, Ueff=0.8 eV, Optical gap 2.1 eV
LaNiO3: Ni 3d, Ueff=0   eV
LaCoO3: Co 3d, Ueff=0.7 eV, Optical gap 0.3 eV
LaCuO3: Cu 3d, Ueff=1.4 eV
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H-T. Jeng et al., Phys. Rev. Lett. 97 (2006) 067002.
VASP, LDA(GGA)+U
SrRuO3: Ru 4d, U=3.5 eV, J=0.6 eV
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H. J. Xiang et al., Phys. Rev. B 75 (2007) 052407.
GGA+U+SOC
Ba2NaOsO6: Os 5d, Ueff=0.2 Ry = 2.72 eV
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Z. Zong et al., EPL, 84 (2008) 27001.
VASP
SrTiO3 (gap 3.2eV) and LaAlO3 (gap 5.6eV)
Ti 3d, U=5eV,J=0.64eV
La 4f, U=11eV, J=0.68eV
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Y. K. Wang et al., Phys. Rev. B 80 (2009) 224418.
VASP, GGA+U
La2VTcO6
V  3d: U=4.0eV, J=0.87eV
Tc 4d: U=2.0eV, J=0.87eV
Cu 3d: U=2.0eV, J=0.87eV
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M. Goffinet et al., Phys. Rev. B 79 (2009) 014403.
BiFeO3
VASP, LDA+U
Fe: Ueff=3.8eV
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B. C. Jeon et al., J. Phys.: Condens. Matter 22 (2010) 345602 (7pp).
OpenMX, LDA+U+SOC
Ba2FeReO6, Ca2FeReO6:
Fe Ueff=5.0 eV
Re Ueff=3.0 eV
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S. H. Chen et al., J. Appl. Phys. 108 (2010) 093908.
VASP and WIEN2k (RmtKmax=6, 1000 k)
LaAWreO6 (A=Ca, Sr, or Ba)
W, Tc, Re 5d: U=2eV, J=0.87eV
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S. Y. Jang et al., J. Phys.: Condens. Matter. 22 (2010) 485602 (6pp).
OpenMX
CaIrO3: Ir, U=2.0eV
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M. Lezaic et al., Phys. Rev. B 83 (2011) 024410.
VASP, LDA(GGA)+U
Bi2MnReO6, Bi2NiReO6
Mn U=3 eV, J=0.87 eV
Ni U=6 eV, J=0.90 eV
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H-S. Jin. et al., Phys. Rev. B 84 (2011) 172405.
FPLO-9, WIEN2k
PdCrO3
LDA+U+SOC
Fe:U=2-7eV, J=1eV
Pd: U=3eV, Cr: U=4eV
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V. Pardo et al., Phys. Rev. B 84 (2011) 115134.
WIEN2k
La2VCuO6
Cu: U=6eV, V=3.5eV
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K-W. Lee et al., Phys. Rev. B 83 (2011) 180406(R).
NiCrO3
Ni:6-8eV, Cr:3-4eV
Ni: U=6eV, Cr: U=4eV
2.6eV in AMF, 3.6eV in FLL
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A. B. M-Gracia at al., Chem.Mater. 2011, 23, 4525–4536.
VASP, DFT(LDA or GGA)+U
Sr2FeMoO6
Fe2+:Ueff=3.7eV, Fe3+:Ueff=4.3eV
Mn:Ueff=0eV
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J. Hong et al., Phys. Rev. B 85 (2012) 054417
PBEsol+U
CaMnO3: Mn 3d, Ueff=U-J=3.0 eV
SrMnO3: Mn 3d, Ueff=2.8 eV
BaMnO3: Mn 3d, Ueff=2.7 eV
LaCrO3: Cr 3d, Ueff=3.8 eV
LaFeO3: Fe 3d, Ueff=5.1 eV
La2CrFeO6: Cr Ueff=3.0 eV, Fe Ueff=4.1 eV
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K-W. Lee et al., Phys. Rev. B 85 (2012) 224404.
FPLO, WIEN2k
A2CrFeO6 (A=La, Sr)
Cr: U=4eV, Fe: U=6eV
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C. Fanchini et al., J. Phys.: Condens. Matter 24 (2012) 235602 (17pp)
VASP
LaMnO3: GW=PBE+(U=2eV)
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Y. P. Liu et al., J. Phys. Chem. C, 2012, 116 (34), pp 18032–18037.
VASP. LDA(GGA)+U
A2FeMO6 (A2BB'O6), half-metallic (HM) materials.
Fe Ueff=3.0-6.0 eV, use 5.0 eV
(A=Si, Ge, Sn, Pb)
(M=Mo, Re, W): Ueff=2.0 eV
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A. K. Paul et al., Inorg.Chem. 2013, 52, 6713−6719.
VASP, GGA+U
Fe 3d:U=4eV, Os 5d: U=2eV
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X. Li et al., J.Am.Chem.Soc. 2014, 136, 5664−5669.
VASP, PBE+U
La(Mn,Zn)AsO
Mn:Ueff=4.0eV
La 4f:U=7.5eV, J=1.0eV
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T. Dey et al., Phys. Rev. B 93 (2016) 014434.
FPLO, LSDA+U
Ba2YIrO6
Ir 5d: U=1.4 eV, J=0.5 eV
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