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We use first-principles calculation with pseudo-potential and plane wave method to study the electronic structure of LuI3. Exchange and correlation are treated in the local density approximation based on the density functional theory. The results show that the narrow bands with a width of about 0.2 eV near -4.4 eV are dominated by the 4f bands of Lu. Valence bands are located between -3.55 eV and 0 eV and mainly from p bands of I. Conduction bands are located between 2.44 eV and 12.35 eV and mainly from d bands of Lu, as well as from s bands of Lu. The peaks which appear at -3.46 eV of the s states of Lu, f states of Lu and p states of I show the strong interaction between the Lu and I.
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Keywords:
- LuI3 /
- first-principles /
- electronic structure
[1] Canning A, Chaudhry A, Boutchko R, Gronbech-Jensen N 2011 Phys. Rev. B 83 125115
[2] Wang D W, Huang S H, You F T, Tao Y 2009 Chin. Phys. C 33 1019
[3] Liu B, Shi C S, Yin M, Fu Y B, Zhang G B, Ren G H 2006 J. Lumin. 117 129
[4] Liu B, Shi C S 2002 Sci. Bull. 47 1 (in Chinese) [刘波, 施朝淑 2002 科学通报 47 1]
[5] Birowosuto M D, Dorenbos P, Haas T J, Eijk C W E, Kramer K W, Gudel H U 2006 J. Lumin. 118 308
[6] Glodo J, Shah K S, Klugerman M, Wong P, Higgins B, Dorenbos P 2005 Nucl. Instrum. Methods Phys. Res. A 537 279
[7] Shah K S, Glodo J, Klugerman M, Higgins W, Gupta T, Wong P, Moses W W, Derenzo S E, Weber M J, Dorenbos P 2004 IEEE Trans. Nucl. Sci. 51 2302
[8] Liu B, Gu M, Qi Z M, Liu X L, Huang S M, Ni C 2007 Phys. Rev. B 76 064307
[9] Deng J J, Liu B, Gu M, Liu X L, Huang S M, Ni C 2012 Acta Phys. Sin. 61 036105 (in Chinese) [邓娇娇, 刘波, 顾牡, 刘小林, 黄世明, 倪晨 2012 61 036105]
[10] Tong H Y, Gu M, Tang X F, Liang L, Yao M Z 2000 Acta Phys. Sin. 49 1545 [童宏勇, 顾牡, 汤学峰, 梁玲, 姚明珍 2000 49 1545]
[11] Asprey L B, Keenan T K, Kruse F H 1964 Inorgan. Chem. 3 1137
[12] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[13] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14] Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[15] Press W H, Flannery B P, Teukolsky S A, Vetterling W T 1986 Numerical Recipes, the Art of Scientific Computing (Cambridge University Press) p308
[16] Hoffman M, Hull S, Keen D A 1995 Phys. Rev. B 51 12022
[17] Vasil'ev A N, Iskandarova I M, Scherbinin A V, Markov I A, Bagatur'yants A A, Potapkin B V, Srivastava A M, Vartuli J S, Duclos S J 2009 J. Lumin. 129 1555
[18] Weber M J 2004 Nucl. Instrum. Methods Phys. Res. A 527 9
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[1] Canning A, Chaudhry A, Boutchko R, Gronbech-Jensen N 2011 Phys. Rev. B 83 125115
[2] Wang D W, Huang S H, You F T, Tao Y 2009 Chin. Phys. C 33 1019
[3] Liu B, Shi C S, Yin M, Fu Y B, Zhang G B, Ren G H 2006 J. Lumin. 117 129
[4] Liu B, Shi C S 2002 Sci. Bull. 47 1 (in Chinese) [刘波, 施朝淑 2002 科学通报 47 1]
[5] Birowosuto M D, Dorenbos P, Haas T J, Eijk C W E, Kramer K W, Gudel H U 2006 J. Lumin. 118 308
[6] Glodo J, Shah K S, Klugerman M, Wong P, Higgins B, Dorenbos P 2005 Nucl. Instrum. Methods Phys. Res. A 537 279
[7] Shah K S, Glodo J, Klugerman M, Higgins W, Gupta T, Wong P, Moses W W, Derenzo S E, Weber M J, Dorenbos P 2004 IEEE Trans. Nucl. Sci. 51 2302
[8] Liu B, Gu M, Qi Z M, Liu X L, Huang S M, Ni C 2007 Phys. Rev. B 76 064307
[9] Deng J J, Liu B, Gu M, Liu X L, Huang S M, Ni C 2012 Acta Phys. Sin. 61 036105 (in Chinese) [邓娇娇, 刘波, 顾牡, 刘小林, 黄世明, 倪晨 2012 61 036105]
[10] Tong H Y, Gu M, Tang X F, Liang L, Yao M Z 2000 Acta Phys. Sin. 49 1545 [童宏勇, 顾牡, 汤学峰, 梁玲, 姚明珍 2000 49 1545]
[11] Asprey L B, Keenan T K, Kruse F H 1964 Inorgan. Chem. 3 1137
[12] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[13] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14] Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[15] Press W H, Flannery B P, Teukolsky S A, Vetterling W T 1986 Numerical Recipes, the Art of Scientific Computing (Cambridge University Press) p308
[16] Hoffman M, Hull S, Keen D A 1995 Phys. Rev. B 51 12022
[17] Vasil'ev A N, Iskandarova I M, Scherbinin A V, Markov I A, Bagatur'yants A A, Potapkin B V, Srivastava A M, Vartuli J S, Duclos S J 2009 J. Lumin. 129 1555
[18] Weber M J 2004 Nucl. Instrum. Methods Phys. Res. A 527 9
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