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The electronic structure and the photoelectric properties of rutile based VO2 are investigated using the FP-LAPW method which is combined with the DFT+U method. The calculated density of statas (DOS) shows that the DFT+U method can describe the conductive band properly. The V-O bonding in VO2 is induced mainly through the strong hybridization of V3d orbital and O2p orbital. The calculated plasma frequency is 3.44 eV when the applied light field is perpendicular to the c axis and 2.74 eV when the applied light field is along the c axis. The optical conductivity spectrum shows a Drude-like peak is between 0 eV and 1 eV while in upper area the interband contribution is more important. Finally, the reflection spectrum and the election energy loss spectrum (EELS) are calculated and analyzed.
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Keywords:
- photoelectric properties /
- electronic structure /
- LAPW method /
- VO2
[1] Morin F J 1959 Phys. Rev. Lett. 3 34
[2] Chen C H, Yi X J, Xiong B F 2001 Acta Phys. Sin. 50 450 (in Chinese)[陈长虹、易新建、熊笔锋 2001 物理学报 50 450]
[3] [4] [5] Wang L X, Li J P, He X L, Gao X G 2006 Acta Phys. Sin. 55 2846 (in Chinese)[王利霞、李建平、何秀丽、高晓光 2006 物理学报 55 2846]
[6] [7] Ruzmetov D, Senanayake S D, Ramanathan S 2007 Phys. Rev. B 75 195102
[8] Muraoka Y, Saeki K, Yao Y, Wakita T, Hirai M, Yokoya T, Eguchi R, Shin S 2010 J. Electron. Spectrosc 181 249
[9] [10] Zylbersztejn A, Mott N F 1975 Phys. Rev. B 11 4383
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[13] [14] [15] Chen Q Y, Lai X C, Wang X Y, Zhang Y B, Tan S Y 2010 Acta Phys. Sin. 59 4945 (in Chinese)[陈秋云、赖新春、王小英、张永彬、谭世勇 2010 物理学报 59 4945]
[16] Laad M S, Craco L, Mueller-Hartmann E 2006 Phys. Rev. B 73 195120
[17] [18] Tomczak J M, Biermann S 2009 Europhys. Lett. 86 37004
[19] [20] [21] [22] Morinaga M, Cohen J B 1979 Acta Crystallogr. A 35 975
[23] [24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Norman M R 1995 Phys. Rev. B 52 1421
[26] [27] Bultmark F, Cricchio F, Grns O, Nordstrm L 2009 Phys. Rev. B 80 35121
[28] [29] Petukhov A G,Mazin I I,Chioncel L,Lichtenstein A I 2003 Phys. Rev. B 67 153106
[30] [31] Ambrosch-Draxl C, Sofo J O 2006 Comput. Phys. Commun. 175 1
[32] [33] [34] Vinet P, Rose J H, Ferrante J, Smith J R 1989 J. Phys.: Condens. Matter. 1 1941
[35] [36] Goering E, Schramme M, Muller O, Barth R, Paulin H, Klemm M 1997 Phys. Rev. B 55 4225
[37] [38] Cavalleri A, Rini M, Chong H H W, Fourmaux S, Glover T E, Heimann P A, Kieffer J C, Schoenlein R W 2005 Phys. Rev. Lett. 95 067405
[39] Qazilbash M M, Burch K S, Whisler D, Shrekenhamer D, Chae B G, Kim H T, Basov D N 2006 Phys. Rev. B 74 205118.
[40] [41] [42] Okazaki K, Sugai S, Muraoka Y, Hiroi Z 2006 Phys. Rev. B 73 165116
[43] Barker A S, Verleur H W, Guggenheim H J 1966 Phys. Rev. Lett. 17 1286
[44] -
[1] Morin F J 1959 Phys. Rev. Lett. 3 34
[2] Chen C H, Yi X J, Xiong B F 2001 Acta Phys. Sin. 50 450 (in Chinese)[陈长虹、易新建、熊笔锋 2001 物理学报 50 450]
[3] [4] [5] Wang L X, Li J P, He X L, Gao X G 2006 Acta Phys. Sin. 55 2846 (in Chinese)[王利霞、李建平、何秀丽、高晓光 2006 物理学报 55 2846]
[6] [7] Ruzmetov D, Senanayake S D, Ramanathan S 2007 Phys. Rev. B 75 195102
[8] Muraoka Y, Saeki K, Yao Y, Wakita T, Hirai M, Yokoya T, Eguchi R, Shin S 2010 J. Electron. Spectrosc 181 249
[9] [10] Zylbersztejn A, Mott N F 1975 Phys. Rev. B 11 4383
[11] [12] Song T T, He J, Lin L B, Chen J 2010 Acta Phys. Sin. 59 6480 (in Chinese)[宋婷婷、何 捷、林理斌、陈 军 2010 物理学报 59 6480]
[13] [14] [15] Chen Q Y, Lai X C, Wang X Y, Zhang Y B, Tan S Y 2010 Acta Phys. Sin. 59 4945 (in Chinese)[陈秋云、赖新春、王小英、张永彬、谭世勇 2010 物理学报 59 4945]
[16] Laad M S, Craco L, Mueller-Hartmann E 2006 Phys. Rev. B 73 195120
[17] [18] Tomczak J M, Biermann S 2009 Europhys. Lett. 86 37004
[19] [20] [21] [22] Morinaga M, Cohen J B 1979 Acta Crystallogr. A 35 975
[23] [24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Norman M R 1995 Phys. Rev. B 52 1421
[26] [27] Bultmark F, Cricchio F, Grns O, Nordstrm L 2009 Phys. Rev. B 80 35121
[28] [29] Petukhov A G,Mazin I I,Chioncel L,Lichtenstein A I 2003 Phys. Rev. B 67 153106
[30] [31] Ambrosch-Draxl C, Sofo J O 2006 Comput. Phys. Commun. 175 1
[32] [33] [34] Vinet P, Rose J H, Ferrante J, Smith J R 1989 J. Phys.: Condens. Matter. 1 1941
[35] [36] Goering E, Schramme M, Muller O, Barth R, Paulin H, Klemm M 1997 Phys. Rev. B 55 4225
[37] [38] Cavalleri A, Rini M, Chong H H W, Fourmaux S, Glover T E, Heimann P A, Kieffer J C, Schoenlein R W 2005 Phys. Rev. Lett. 95 067405
[39] Qazilbash M M, Burch K S, Whisler D, Shrekenhamer D, Chae B G, Kim H T, Basov D N 2006 Phys. Rev. B 74 205118.
[40] [41] [42] Okazaki K, Sugai S, Muraoka Y, Hiroi Z 2006 Phys. Rev. B 73 165116
[43] Barker A S, Verleur H W, Guggenheim H J 1966 Phys. Rev. Lett. 17 1286
[44]
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