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基于密度泛函理论框架下的平面波超软赝势方法,分别计算了102GPa压力下LiF理想晶体、含Li-1空位和F+1空位点缺陷晶体时的电子结构和光学性质.结果表明: 空位点缺陷的存在使得LiF能隙中出现了缺陷态;在可见光范围内,空位点缺陷的存在不会影响LiF的高压光吸收性(吸收系数仍为零); 在紫外光波段,Li-1空位存在时在约99—114 nm波段内出现了弱的吸收, F+1空位存在时在约99—262 nm波段内出现了明显的吸收; Li-1,F+1两种空位分别存在时对LiF的反射谱和能量损失谱产生的影响都集中在紫外光区,与对光吸收产生的影响相似.By using the ultra-soft pseudo-potential approach of the plane wave based on the density-functional theory, the electronic structures and optical properties of LiF with Li-1 and F+1 vacancies are calculated. The results indicate that: (1) the presence of the vacancy causes defective states within the band gap of LiF; (2) the optical absorption of LiF in the visible-light region is not influenced by the vacancy point-defect (absorption coefficients are still zero); (3) in the ultra-violet region, the weak absorption induced by the Li-1 vacancy, appears within ~99—114nm, and the relatively strong absorption induced by the F+1 vacancy exists in the range of 99—262nm; (4) effects of the Li-1 and F+1 vacancy on reflectivity and loss-function show mainly in the ultra-violet region, which is similar to those of optical absorption.
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Keywords:
- LiF /
- first principles /
- vacancy point-defect /
- optical transparency
[1] Li J, Zhou X M, Li J B 2008 Rev. Sci. Instrum. 79 123107
[2] Zhou X M, Wang X S, Li S N, Li J, Li J B, Jing F Q 2007 Acta Phys. Sin. 56 4965 (in Chinese)[周显明、 汪小松、 李赛男、 李 俊、 李加波、 经福谦 2007 56 4965]
[3] Wise J L, Chhabildas L C 1986 Shock Compression of Condensed Matter (New York: Elsevier Science Pubilshers) p441
[4] Hicks D G, Celliers P M, Collins G W, Eggert J H, Noon S J 2003 Phys. Rev. Lett. 91 0355021
[5] Beobler R, Ross M, Boereker D B 1997 Phys. Rev. Lett. 78 4589
[6] Tan H, Ahren T J 1990 High Press. Res. 2 159
[7] Bess J D, Ahrens T J, Abolson J R, Tan H 1990 J. Geophys. Res. 95 21767
[8] Hereil P L, Mabire C 2002 Shock Compression of Condensed Matter (New York: Elsevier Science Pubilslhers) p1235
[9] Urtiew P A 1974 J. Appl. Phys. 45 3490
[10] He L, Tang M J, Fang Y, Jing F Q 2008 Europhys. Lett. 83 39001
[11] Meyers M A 1994 Dynamic Behavior of Materials (New York: Wiley) pp413—420
[12] Shi H F, Dai X F, Ji G F, Liu H, Gong Z Z, Guo Y X 2006 J. Atom. Mol. Phys. 23 262 (in Chinese)[史海峰、 代雪峰、 姬广富、 刘 红、 龚自正、 郭永新 2006 原子与分子 23 262]
[13] Li H M, Wu X, Li J, Chen D L, Chu W S, Wu Z Y 2007 Acta Phys. Sin. 56 7201 (in Chinese) [李海铭、 巫 翔、 李 炯、 陈栋梁、 储旺盛、 吴自玉 2007 56 7201]
[14] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Phys. Condens. Matter 14 2717
[15] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[16] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[17] Kohn W, Sham L 1965 Phys. Rev. A 140 1133
[18] Fischer T H, Almlof J 1992 Phys. Chem. 96 9768
[19] Piacentini M 1975 Solid State Commun. 17 697
[20] Holm B, Ahuja R, Yourdshahyan Y, Johansson B 1999 Phys. Rev. B 59 12777
[21] Wu J, Walukiewicz W, Shan W, Yu K M, Ager J A III, Li Sx, Haller E E, Lu H, Schaff W J 2003 J. Appl. Phys. 94 4457
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[1] Li J, Zhou X M, Li J B 2008 Rev. Sci. Instrum. 79 123107
[2] Zhou X M, Wang X S, Li S N, Li J, Li J B, Jing F Q 2007 Acta Phys. Sin. 56 4965 (in Chinese)[周显明、 汪小松、 李赛男、 李 俊、 李加波、 经福谦 2007 56 4965]
[3] Wise J L, Chhabildas L C 1986 Shock Compression of Condensed Matter (New York: Elsevier Science Pubilshers) p441
[4] Hicks D G, Celliers P M, Collins G W, Eggert J H, Noon S J 2003 Phys. Rev. Lett. 91 0355021
[5] Beobler R, Ross M, Boereker D B 1997 Phys. Rev. Lett. 78 4589
[6] Tan H, Ahren T J 1990 High Press. Res. 2 159
[7] Bess J D, Ahrens T J, Abolson J R, Tan H 1990 J. Geophys. Res. 95 21767
[8] Hereil P L, Mabire C 2002 Shock Compression of Condensed Matter (New York: Elsevier Science Pubilslhers) p1235
[9] Urtiew P A 1974 J. Appl. Phys. 45 3490
[10] He L, Tang M J, Fang Y, Jing F Q 2008 Europhys. Lett. 83 39001
[11] Meyers M A 1994 Dynamic Behavior of Materials (New York: Wiley) pp413—420
[12] Shi H F, Dai X F, Ji G F, Liu H, Gong Z Z, Guo Y X 2006 J. Atom. Mol. Phys. 23 262 (in Chinese)[史海峰、 代雪峰、 姬广富、 刘 红、 龚自正、 郭永新 2006 原子与分子 23 262]
[13] Li H M, Wu X, Li J, Chen D L, Chu W S, Wu Z Y 2007 Acta Phys. Sin. 56 7201 (in Chinese) [李海铭、 巫 翔、 李 炯、 陈栋梁、 储旺盛、 吴自玉 2007 56 7201]
[14] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Phys. Condens. Matter 14 2717
[15] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[16] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[17] Kohn W, Sham L 1965 Phys. Rev. A 140 1133
[18] Fischer T H, Almlof J 1992 Phys. Chem. 96 9768
[19] Piacentini M 1975 Solid State Commun. 17 697
[20] Holm B, Ahuja R, Yourdshahyan Y, Johansson B 1999 Phys. Rev. B 59 12777
[21] Wu J, Walukiewicz W, Shan W, Yu K M, Ager J A III, Li Sx, Haller E E, Lu H, Schaff W J 2003 J. Appl. Phys. 94 4457
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