Ab initio study on physical properties of wurtzite,zincblende, and rocksalt structures of zinc oxide using revised functionals |
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| Affiliation: | 1. College of Physics and Electronic Information, Gannan Normal University, Ganzhou 341000, China;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;3. School of Physical Science and Technology, Southwest University, Chongqing 400715, China;4. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;1. Department of Chemistry, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, U.P., India;2. Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221005, U.P., India;1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China;2. Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, China;3. Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education, and School of Physics and Technology, Wuhan University, Wuhan 430072, China;1. Department of Chemistry, Shivaji University, Kolhapur 416004, India;2. Centre for Materials for Electronics and Technology (C-MET), Panchavati, Pune 411008, India;1. Dumlupinar University, Department of Materials Science and Engineering, Evliya Celebi Campus, 43100 Kütahya,Turkey;2. Dokuz Eylul University, Department of Metallurgical and Materials Engineering, Tinaztepe Campus, 35160 Buca, Izmir, Turkey;3. Dokuz Eylul University, Center for Fabrication and Applications of Electronic Materials, Tinaztepe Campus, 35160 Buca, Izmir, Turkey;1. Department of Physics, Faculty of Arts and Sciences, Düzce University, Düzce, Turkey;2. Department of Chemistry, Faculty of Arts and Sciences, Düzce University, Düzce, Turkey;3. Department of Chemistry, Faculty of Arts and Sciences, Bülent Ecevit University, Zonguldak, Turkey |
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| Abstract: | To provide a more comprehensive understanding of zinc oxide (ZnO), the structural, optical, dielectric and thermodynamic properties of wurtzite (B4), zincblende (B3) and rocksalt (B1) phases are studied based on density functional theory with various revised functionals. It is found that the equilibrium volume, bulk modulus, phase transition point and covalent degree of B3-ZnO are close to those of B4-ZnO. Similar behaviors can be observed from optical properties, dielectric constants and Born effective charges. Moreover, thermodynamic parameters including isothermal bulk modulus, thermal expansion coefficients, Grüneisen parameter, and heat capacity with temperature of B3-ZnO are also in accordance with B4-ZnO. In contrast, B1-ZnO obviously undergoes dissimilar physical properties. Thus, it can be concluded that B3 phase may be the substitute of B4 phase in case of growing on the closely cubic lattice-matched substrates. |
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| Keywords: | ZnO HSE06 PBEsol Structural properties Optical properties Thermodynamic properties |
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