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采用基于第一性原理的赝势和平面波方法计算了新型闪烁晶体基质材料 LuI3的结构特性和电子特性. 计算结果表明: -4.4 eV附近有一个宽度约为0.2 eV的窄带, 主要是Lu的4f态; -3.55–0 eV之间的态组成了价带, 这主要是I的5p态; 2.44–12.35 eV之间的态组成了LuI3的导带, 这主要来源于Lu的5d态, 其中还含有少量的Lu的6s态的贡献. 在-3.46 eV处, Lu的6s态、4f态和I的5p态同时出现了尖峰, 说明相邻的Lu原子的6s态, 4f态与I原子的5p态之间的相互作用强, 出现了杂化峰. 估算出LuI3晶体的理论光产额约为100000 ph/MeV, 主要得益于LuI3合适的带隙和能带结构.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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