Band structure and dielectric properties of orthorhombic SrZrO3 |
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| Authors: | R. Vali |
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| Affiliation: | 1. Engineering Research Center for Integrated Mechatronics Materials and Components, Changwon National University, Gyeongnam 641-773, Korea;2. Korea Electrotechnology Research Institute, Gyeongnam 641-773, Korea;1. Shaanxi Province Key Laboratory for Electrical Materials and Infiltration Technology, School of Materials Science and Engineering, Xi''an University of Technology, Xi''an 710048, China;2. Shaanxi Province Thin Film Technology and Optical Test Open Key Laboratory, School of Photoelectrical Engineering, Xi''an Technological University, Xi''an 710032, China;1. School of Materials Science and Engineering, Key Laboratory of Nonferrous Materials and New Processing Technology of Ministry of Education, Guilin University of Technology, Guilin 541004, China;2. Guangxi Key Laboratory in Universities of Clean Metallurgy and Comprehensive Utilization for Non-ferrous Metals Resources, Guilin University of Technology, Guilin 541004, China;3. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530000, China;1. College of Science, China University of Mining and Technology, Xuzhou 221008, China;2. School of Information and Electronics, Beijing Institute of Technology, Beijing 100081, China |
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| Abstract: | Ab initio density functional theory has been used to study the electronic band structure, (zone center) vibrational modes, and dielectric properties of the crystalline high- perovskite oxide SrZrO3. The frequencies of the normal modes are computed by the linear response technique and then grouped according to their symmetry. The dielectric intensity of each IR-active mode has been determined. It is found that the calculated orientationally averaged static dielectric constant is in good agreement with experiment. |
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