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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
[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
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[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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[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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