Structural stability and electronic property in K2S under pressure
نویسندگان
چکیده
منابع مشابه
HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES
The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...
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the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...
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Zhao Zhao,1,2,* Shibing Wang,2,3 Artem R. Oganov,4,5,6,* Pengcheng Chen,7,4 Zhenxian Liu,8 and Wendy L. Mao2,3,9 1Department of Physics, Stanford University, Stanford, California 94305, USA 2Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA 3Department of Geological and Environmental Sciences, Stanford University, Stanf...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2017
ISSN: 2046-2069
DOI: 10.1039/c6ra25409h