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The electronic structure，optical and lattice dynamical properties of CeO2 are studied using first-principles density functional theory taking into account the on-site Coulomb interaction within the LDA+U scheme. Results of the charge density and electron localization function distribution indicate that CeO2 is an insulator with covalent bonding between Ce and O atoms. Calculated dielectric constants，Born effective charge tensors，phonon dispersion curves reproduce the experimental data reasonably.
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Keywords:
- electronic structure /
- optical properties /
- lattice dynamics /
- first-principles calculation
[1] ［1］ Park S，Vohs J M，Gorte R J 2000 Nature (London) 404 265
[2] ［2］ Dresselhaus M S，Thomas I L 2001 Nature (London) 414 332
[3] ［3］ Esch F，Fabris S，Zhou L，Montini T，Africh C，Fornasiero P，Comelli G，Rosei R 2005 Science 309 752
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[20] ］ Kresse G，Furthmüller J 1996 Phys. Rev. B 54 11169
[21] ］ Perdew J P，Zunger A 1981 Phys. Rev. B 23 5048
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[24] ］ Fabris S，de Gironcoli S，Baroni S，Vicario G，Balducci G 2005 Phys. Rev. B 72 237102
[25] ］ Cococcioni M，de Gironcoli S 2005 Phys. Rev. B 71 035105
[26] ］ Wachter P 1982 Valence Instabilities edited by Wachter P and Boppart H (North-Holland，Amsterdam，1982) p145
[27] ］ Monkhorst H J，Pack J D 1976 Phys. Rev. B 13 5188
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[31] ］ Kunc K，Martin R 1982 Phys. Rev. Lett. 48 406
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[34] ］ Koelling D D，Boring A M，Wood J H 1983 Solid State Commun.47 227
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[36] ］ King-Smith R D，Vanderbilt D 1993 Phys. Rev. B 47 1651
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[38] ］ Guo S，Arwin H，Jacobsen S N，Jrrendahl K，Helmersson U 1995 J. Appl. Phys. 77 5369
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[40] ］ Ahuja R，Auluck S，Eriksson O，Wills J M，Johansson B 1996 Phys. Rev. B 54 10419
[41] ］ Dubinin A，Winkler B，Knorr K，Milman V 2004 Eur. J. Biochem. 39 27
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[1] ［1］ Park S，Vohs J M，Gorte R J 2000 Nature (London) 404 265
[2] ［2］ Dresselhaus M S，Thomas I L 2001 Nature (London) 414 332
[3] ［3］ Esch F，Fabris S，Zhou L，Montini T，Africh C，Fornasiero P，Comelli G，Rosei R 2005 Science 309 752
[4] ［4］ Fu Q，Saltsburg H，Flytzani-Stephanopoulos M 2003 Science 301 935
[5] ［5］ Deluga G A，Salge J R，Schmidt L D，Verykios X E 2004 Science 303 993
[6] ［6］ Inoue T，Yamamoto Y，Koyama S，Suzuki S，Ueda Y 1990 Appl. Phys. Lett. 56 1332
[7] ［7］ Marabelli M，Wachter P 1987 Phys. Rev. B 36 1238
[8] ［8］ Fujimori A 1983 Phys. Rev. B 27 3992
[9] ［9］ Normand F L，Fallah J E，Hiliaire L，Légaré P，Kotani A，Parlebas J C 1989 Solid State Commun. 71 885
[10] ］ Wuilloud E，Delley B，Schneider W D，Baer Y 1984 Phys. Rev. Lett. 53 202
[11] ］ Anderson P W 1961 Phys. Rev. 24 41
[12] ］ Mochizuki S 1982 Phys. Status Solidi B 114 189
[13] ］ Santha N I，Sebastian M T，Mohanan P，Alford N M，Sarma K，Pullar R C，Kamba S，Pashkin A，Samukhina P，Petzelt J 2004 J. Am. Ceram. Soc. 87 1233
[14] ］ Clausen K，Hayes W，Macdonald J E，Osborn R，Schnabel P G，Hutchings M T，Magerl A 1987 J. Chem. Soc.，Faraday Trans. 283 1109
[15] ］ Yamamoto T，Momida H，Hamada T，Uda T，Ohno T 2005 Thin Solid Films 486 136
[16] ］ Sevik C，aAgˇｌn T 2009 Phys. Rev. B 80 014108
[17] ］ Lu Z S，Luo G X，Yang Z X 2007 Acta Phys. Sin. 56 5382 (in Chinese) ［路战胜、罗改霞、杨宗献 2007 56 5382］
[18] ］ Wei Y W，Yang Z X 2008 Acta Phys. Sin. 57 7139 (in Chinese) ［魏彦嶶、杨宗献 2007 57 7139］
[19] ］ Blchl P E 1994 Phys. Rev. B 50 17953
[20] ］ Kresse G，Furthmüller J 1996 Phys. Rev. B 54 11169
[21] ］ Perdew J P，Zunger A 1981 Phys. Rev. B 23 5048
[22] ］ Dudarev S L，Botton G A，Savrasov S Y，Humphreys C J，Sutton A P 1998 Phys. Rev. B 57 1505
[23] ］ Silva J L F D，Ganduglia-Pirovano M V，Sauer J，Bayer V，Kresse G 2007 Phys. Rev. B 75 045121
[24] ］ Fabris S，de Gironcoli S，Baroni S，Vicario G，Balducci G 2005 Phys. Rev. B 72 237102
[25] ］ Cococcioni M，de Gironcoli S 2005 Phys. Rev. B 71 035105
[26] ］ Wachter P 1982 Valence Instabilities edited by Wachter P and Boppart H (North-Holland，Amsterdam，1982) p145
[27] ］ Monkhorst H J，Pack J D 1976 Phys. Rev. B 13 5188
[28] ］ Methfessel M，Paxton A T 1989 Phys. Rev. B 40 3616
[29] ］ Blchl P E，Jepsen O，Andersen O K 1994 Phys. Rev. B 49 16223
[30] ］ Parlinski K，Li Z Q，Kawazoe Y 1997 Phys. Rev. Lett. 78 4063
[31] ］ Kunc K，Martin R 1982 Phys. Rev. Lett. 48 406
[32] ］ Gerward L，Olsen J S，Petit L，Vaitheeswaran G，Kanchana V，Svane A 2005 J. Alloys Compd. 400 56
[33] ］ Skorodumova N V，Ahuja R，Simak S I，Abrikosov I A，Johansson B，Lundqvist B I 2001 Phys. Rev. B 64 115108
[34] ］ Koelling D D，Boring A M，Wood J H 1983 Solid State Commun.47 227
[35] ］ Silvi B，Savin A 1994 Nature (London) 371 683
[36] ］ King-Smith R D，Vanderbilt D 1993 Phys. Rev. B 47 1651
[37] ］ Resta R 1994 Rev. Mod. Phys. 66 899
[38] ］ Guo S，Arwin H，Jacobsen S N，Jrrendahl K，Helmersson U 1995 J. Appl. Phys. 77 5369
[39] ］ Niwano M，Sato S，Koide T，Shidara，Fujimori A，Fukutani H，Shin S，Ishigame M 1988 J. Phys. Soc. Jpn. 57 1489
[40] ］ Ahuja R，Auluck S，Eriksson O，Wills J M，Johansson B 1996 Phys. Rev. B 54 10419
[41] ］ Dubinin A，Winkler B，Knorr K，Milman V 2004 Eur. J. Biochem. 39 27
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