A periodic ab initio Hartree-Fock calculation on corundum |
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| Institution: | 1. Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan;2. Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia;3. Physics Department, Faculty of Science, Zagazig University, Zagazig, Egypt;1. Photonics and Electronics Science and Engineering Center, Kyoto University, Katsura, Kyoto 615-8520, Japan;2. Department of Electronic Science and Engineering, Kyoto University, Katsura, Kyoto 615-8510, Japan;1. Laboratory of Optoelectronics Materials and Devices, School of Science, Beijing University of Posts and Telecommunications, Beijing 100876, China;2. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China;3. Center for Optoelectronics Materials and Devices, Department of Physics, Zhejiang Sci-Tech University, Hangzhou, Zhejiang 310018, China;1. National Engineering Research Center of Chemical Fertilizer Catalyst, Fuzhou University, Fuzhou, Fujian, 350002, China;2. School of Environment and Natural Resources, Renmin University of China, Beijing 100872, China;1. Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan;2. Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia;3. K.A.CARE Energy Research & Innovation Center (ERIC), King Fahd University of Petroleum & Minerals (KFUPM), Dhahran 31261, Saudi Arabia;4. Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, United States |
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| Abstract: | The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are −0.73 e and +1.09 e for O and Al respectively. |
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