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基于密度泛函理论平面波方法研究了IVB族过渡金属氮化物TiN, ZrN, HfN的电子结构、 弹性性质和光学性质. 研究表明, IVB族过渡金属氮化物晶格的电子结构分别体现了共价性、 离子性和金属性, 且基态下体系呈金属性. 各晶格在坐标基矢方向上的杨氏模量的数值与体对角线方向上的差距明显, 体现出典型的弹性性质各向异性, 这导致了实验研究在制备其薄膜时不可避免地产生晶格畸变与微裂纹. 伴随着态密度中赝隙的红移, TiN, ZrN, HfN的金属性依次增强, 使得材料在力学性能方面脆性减弱, 单晶的各向异性程度提升, 以及光学性质方面电子跃迁机理由带内跃迁到带间跃迁转变所需入射光子能量的蓝移和光谱选择性能的下降. 因此, 通过降低IVB族过渡金属氮化物中自由电子的组分以加强材料的共价性, 有利于提高材料弹性性质的各向同性, 改善材料的光谱选择性能.The elastic and optical properties of face-centered cubic IVB group transition metal nitrides such as TiN, ZrN, and HfN are calculated using the plane wave pseudopotential method based on first-principle density function theory. Electronic property is a combination of covalent, ionic, and metallic property. And band structures of these compounds show metallicities in the ground state. The obvious numerical differences between E[100] and E[111] indicate elastic anisotropy. The phenomena result in lattice distortions and microcracks in these metal nitride films. With red shift of pseudogap, the metallic properties of TiN, ZrN, and HfN are improved in turn. And the elastic and optical properties change with metallic properties improving:brittleness reduces, the degree of anisotropy increases, the critical energy between intraband and interband transitions increases, and the solar-optical selectivity decreases. So reducing the number of conduction electrons to strengthen covalency is an effective method to improve elastic isotropy and optical selectivity.
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Keywords:
- first-principles calculation /
- elastic constants /
- optical properties
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[2] Nimmagada P, Bunshah R F 1979 Thin Solid Films 63 327
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[31] Zener C 1948 Elasticity and Anelasticity of Metals (Chicago:University of Chicago Press) p76
[32] Nye J F 1964 Physical Properties of Crystals (Oxford:Clarendon Press) p145
[33] Gao F M 2006 Phys. Rev. B 73 132104
[34] Chou W J, Yu G P, Huang J H 2002 Surf. Coat. Technol. 149 7
[35] Chen C S, Liu C P, Tsao C Y A, Yang H G 2004 Scripta Mater. 51 715
[36] Su Y C, Xiao L H, Fu Y C, Zhang P F, Peng P 2011 Sci. Sin. Phys. Mech. Astron. 41 58 (in Chinese) [苏玉长, 肖立华, 付云昌, 张鹏飞, 彭平 2011 中国科学:物理学 力学 天文学 41 58]
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[1] Zhang M, He J 2001 Surf. Coat. Technol. 142 125
[2] Nimmagada P, Bunshah R F 1979 Thin Solid Films 63 327
[3] Sproul W D 1984 Thin Solid Films 118 279
[4] Jehn H, Kopacz U, Hofmann S 1985 J. Vac. Sci. Technol. A 3 2406
[5] Chen X J, Struzhkin V V, Wu Z, Somayazulu M, Qian J, Kung S, Christensen A N, Zhao Y, Cohen R E, Mao H, Hemley R J 2005 Proc. Natl. Acad. Sci. U.S.A. 102 3198
[6] Valkonen E, Ribbing C G, Sundgren J E 1986 Appl. Opt. 25 3624
[7] Karlsson B, Shimshock R P, Seraphin B O, Haygarth J C 1982 Phys. Scr. 25 775
[8] Stromme M, Karmhag R, Ribbing C G 1995 Opt. Mater. 4 629
[9] Hohenberg P, Kohn W 1964 Phys. Rev. 136 864
[10] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.:Condens. Matter 14 2717
[11] Ceperley D M, Alder B J 1980 J. Phys. Rev. Lett. 45 566
[12] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[13] Vanderbilt D 1990 Phys. Rev. B 41 7892
[14] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[15] Broyden C G 1970 J. Inst. Math. Appl. 6 222
[16] Fletcher R 1970 Comput. J. 13 317
[17] Goldfarb D 1970 Math. Comput. 24 23
[18] Shanno D F 1970 Math. Comput. 24 647
[19] Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig:B.G. Teubner) p574
[20] Reuss A, Angew Z 1929 Math. Mech. 9 49
[21] Hill R 1952 Proc. Phys. Soc. A (London) 65 349
[22] Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益, 徐明, 周海平, 沈益斌, 陈青云, 丁迎春, 祝文军2007 56 5359]
[23] Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115
[24] Pugh S F 1954 Philos. Mag. 45 823
[25] Hasegawa M, Yagi T 2005 J. Alloys Compd. 403 131
[26] Kim J O, Achenbach J D, Mirkarimi P B, Shinn M, Barnett S A 1992 J. Appl. Phys. 72 1805
[27] Yao H, Ouyang L, Ching W Y 2007 J. Am. Ceram. Soc. 90 3194
[28] Christensen A N 1975 Acta Chem. Scand. A 29 563
[29] Sarioglu C 2006 Surf. Coat. Technol. 201 707
[30] Zainulin Y G, Alyamovskii S I, Shveikin G P, Gel'd P V 1971 Teplofiz. Vys. Temp. 9 496
[31] Zener C 1948 Elasticity and Anelasticity of Metals (Chicago:University of Chicago Press) p76
[32] Nye J F 1964 Physical Properties of Crystals (Oxford:Clarendon Press) p145
[33] Gao F M 2006 Phys. Rev. B 73 132104
[34] Chou W J, Yu G P, Huang J H 2002 Surf. Coat. Technol. 149 7
[35] Chen C S, Liu C P, Tsao C Y A, Yang H G 2004 Scripta Mater. 51 715
[36] Su Y C, Xiao L H, Fu Y C, Zhang P F, Peng P 2011 Sci. Sin. Phys. Mech. Astron. 41 58 (in Chinese) [苏玉长, 肖立华, 付云昌, 张鹏飞, 彭平 2011 中国科学:物理学 力学 天文学 41 58]
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