Electronic structure，optical and lattice dynamical properties of CeO2：A first-principles study

摘要 基于考虑了Ce-4f电子间的库仑作用U和交换作用J的LDA+U方案，应用第一性原理计算系统研究了CeO2的电子结构，光学和晶格动力学性质.电荷密度和电子局域函数的分布特征表明，CeO2是属于共价键的绝缘体.介电常数、玻恩有效电荷张量和声子色散曲线的计算值和相应的实验结果符合得比较好. 关键词: 电子结构 / 光学性质 / 晶格动力学 / 第一性原理计算 Abstract 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. Keywords: electronic structure / optical properties / lattice dynamics / first-principles calculation 作者及机构信息 李沛娟, 周薇薇, 唐元昊, 张华, 施思齐 1. 浙江理工大学物理系，光电材料与器件中心，杭州 310018 基金项目: 国家自然科学基金(批准号：50730004和50802089)，浙江省“钱江人才计划”(批准号：2007R10028)，教育部留学回国基金(批准号：［2008］890)和浙江省自然科学基金(批准号：Y407188和Y4090280)资助的课题. Authors and contacts Li Pei-Juan, Zhou Wei-Wei, Tang Yuan-Hao, Zhang Hua, Shi Si-Qi 1. 浙江理工大学物理系，光电材料与器件中心，杭州 310018 参考文献 [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 物理学报 56 5382］ [18] ］ Wei Y W，Yang Z X 2008 Acta Phys. Sin. 57 7139 (in Chinese) ［魏彦嶶、杨宗献 2007 物理学报 57 7139］ [19] ］ Blchl 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] ］ Blchl 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，Jrrendahl 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 施引文献