Structural,electronic and magnetic properties of the (001), (110) and (111) surfaces of rocksalt sodium sulfide: A first-principles study |
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| Institution: | 1. Physics Department, College of Sciences, Shiraz University, Shiraz 71946-84795, Iran;2. Institute of Nanotechnology, Shiraz University, Shiraz 71454, Iran;1. Department of Physics, POSTECH, Pohang, South Korea;2. Pohang Accelerator Laboratory, POSTECH, Pohang, South Korea;3. Advanced Materials Research Lab, Department of Basic & Applied Sciences, Punjabi University, Patiala, Punjab, India;1. Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204, China;2. State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Micro-system and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China;1. Key Laboratory of Functional Materials and Devices for Special Environments of CAS; Xinjiang Key Laboratory of Electronic Information Materials and Devices; Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, PR China;2. University of Chinese Academy of Sciences, Beijing 100049, PR China;1. School of Science and Technology, Federal University of Rio Grande do Norte, Campus Universitário Lagoa Nova, 59078-970 Natal, RN, Brazil;2. Institute of Chemistry, Federal University of Rio Grande do Norte, Campus Universitário Lagoa Nova, 59072-970 Natal, RN, Brazil;3. Department of Fundamental Chemistry, Federal University of Pernambuco, Av. Prof. Moraes Rego, 1235 Cidade Universitária, 50670-901 Recife, PE, Brazil;1. Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland;2. Faculty of Biological Sciences, University of Zielona Góra, Szafrana 1, 65-516 Zielona Góra, Poland;3. Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179, Poznań, Poland;4. Joint Institute for Nuclear Research, 141 980 Dubna, Russian Federation |
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| Abstract: | First principles study of the structural, electronic and magnetic properties of the (111), (110) and (001) surfaces of rocksalt sodium sulfide (rs-NaS) are reported. The results show that the bulk half-metallicity of this compound is well preserved on the surfaces considered here except for Na-terminated (111) surface. The spin-flip gap at the S-terminated (111), (001) and (110) surfaces are close to the bulk value. Using ab-initio atomistic thermodynamics, we calculate the surface energies as a function of chemical potential to find the most stable surface. We find that the Na-terminated (111) surface is the most stable one over the whole allowed range of chemical potential, while the surface energies of the (001) and (110) surfaces approach the most stable surface energy at the sulfur rich environment. We have also calculated the interlayer exchange interaction in bulk and Na-terminated (111) surface by classical Heisenberg model and we found that the surface effects do not change these kinds of interactions significantly. |
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| Keywords: | A Surfaces C Ab initio calculations D Magnetic properties D Electronic structure |
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