二氧化钒电荷转移型金属绝缘体相变 及电学性质研究.pdfVIP

Advances in Condensed Matter Physics 凝聚态物理学进展, 2015, 4(4), 119-127 Published Online November 2015 in Hans. /journal/cmp /10.12677/cmp.2015.44014 Charge-Transfer Metal-Insulator Transitions and Electronic Properties in Vanadium Dioxide 1 1* 2 Longjuan Kong , Guanghua Liu , Ling Qiang 1 Department of Physics, Tianjin Polytechnic University, Tianjin 2 School of Physics, Peking University, Beijing th th th Received: Oct. 27 , 2015; accepted: Nov. 10 , 2015; published: Nov. 13 , 2015 Copyright © 2015 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract In the framework of density functional theory, the electronic structure and the metal-insulator transition (MIT) mechanism of vanadium dioxide are investigated by GGA + U method. With on- site correlation effects, insulating states can be obtained in both high temperature rutile and low temperature monoclinic structures. Suddenly opening of the energy gap in the monoclinic phase is consistent with the experimental observation. Furthermore, an interesting charge-transfer from the center V ion to the 6 O ligands has been found during the MIT process, which suggests that such a MIT should be a charge-transfer type. Keywords Metal-Insulator Transition, Electronic Property, Charge-Transfer 二氧化钒电荷转移型金属绝缘体相变 及电学性质研究 1 1* 2 孔龙娟 ，刘光华 ，强 凌 1天津工业大学物理系，天津 2北京大学物理学院，北京 *通讯作者。 文章引用: 孔龙娟, 刘光华, 强凌. 二氧化钒电荷转移型金属绝缘体相变及电学性质研究[J].