Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations |
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| Affiliation: | 1. Centro Atómico Bariloche, 8400, San Carlos de Bariloche, Argentina;2. Centro Nacional de Microscopía Electrónica, Universidad Complutense, Madrid, E-28040, Spain;3. Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense, Madrid, E-28040, Spain;1. Department of Life Sciences, University of Siena, Via A. Moro 2, I-53100 Siena, Italy;2. Sugadaira Montane Research Center, University of Tsukuba, Nagano 386-2204, Japan;1. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing, 210094, China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012, China;1. School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, PR China;2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, PR China;3. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès, Algeria;4. Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996, USA |
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| Abstract: | The electronic structure of MgS and MgYb2S4 have been studied using the fine structure of the Mg-K, S-K, Mg-L2,3, S-L2,3 and Yb-N5 edges measured by electron energy-loss spectroscopy (EELS). Our experimental results are compared with real-space full multiple scattering calculations as incorporated in the FEFF9.6 code. All edges are very well reproduced. Total and partial densities of states have been calculated. The calculated densities of states of Mg and S are similar in both compounds. The energy distribution of these states suggests a covalent nature for both materials. For MgYb2S4 a band gap smaller than for MgS is predicted. In this compound the top of the valence band and the bottom of the conduction band are dominated by Yb states. |
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| Keywords: | Sulfides EELS Electronic structure Multiple scattering calculations |
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