CaMnO3晶体结构、电子结构和磁性质的杂化泛函研究.pdfVIP

Applied Physics 应用物理, 2016, 6(4), 63-67 Published Online April 2016 in Hans. /journal/app /10.12677/app.2016.64009 Study of Crystal Structure, Electronic Structure and Magnetic Properties of CaMnO3 from Hybrid Functional Approach * Jiahong Dai , Tianyi Cai, Sheng Ju College of Physics, Optoelectronics and Energy, Soochow University, Suzhou Jiangsu th nd th Received: Apr. 4 , 2016; accepted: Apr. 22 , 2016; published: Apr. 25 , 2016 Copyright © 2016 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract Based on the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional theory, we have studied the crystal structure, electron structure, and magnetic properties of perovskite transition metal oxide CaMnO3. Compared with traditional local density approximation and generalized gra- dient approximation, the crystal structure within HSE is in good agreement with experimental da- ta. In addition, a 2.5 eV band gap is close to 3.1 eV from experiment. Furthermore, with the mag- netic exchange coupling constants, the magnetic transition Néel temperature of CaMnO3is 87 K, consistent with the experiment value of 131 K. These findings indicate that the hybrid functional could provide a proper description of insulating transition metal oxides. Keywords First Principles, CaMnO , Screened Hybrid Density Functional 3 CaMnO 晶体结构、电子结构和磁性质的 3 杂化泛函研究 * 戴佳洪 ，蔡田怡，雎 胜 苏州大学，物理与光电∙能源学部，江苏 苏州 *通讯作者。 文章引用: 戴佳洪, 蔡田怡, 雎胜. CaMnO3 晶体结构、电子结构和磁性质的杂化泛函研究[J]. 应用物理, 201