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Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe6
Joint Authors
Jomo, P. O.
Otieno, C. O.
Nyawere, P. W. O.
Source
Advances in Condensed Matter Physics
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-05-01
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
We report the results of pressure-induced semiconductor-metal phase transition of the semiconducting chalcogenide compound KPSe6 under high pressure using the ab initio methods.
The ground-state energy calculations were performed within density functional theory and the generalized gradient approximation using the pseudopotential method with plane-wave basis sets.
The projector augmented-wave (PAW) pseudopotentials were used in our calculation.
The optimized lattice parameters were found from total energy calculations as 13 Bohr, 1.6 Bohr, and 1.8 Bohr for cell dimensions one, two, and three, respectively, which are in good agreement with experimental calculations.
At zero pressure, the material portrayed a semiconducting property with a direct bandgap of ≈1.7 eV.
As we subjected the material to pressure, the band gap was observed to reduce until it disappeared.
The phase transition from the semiconductor to metal was found to occur at ∼45 GPa, implying that the material underwent metallization as pressure was increased further.
American Psychological Association (APA)
Jomo, P. O.& Otieno, C. O.& Nyawere, P. W. O.. 2020. Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe6. Advances in Condensed Matter Physics،Vol. 2020, no. 2020, pp.1-9.
https://search.emarefa.net/detail/BIM-1126072
Modern Language Association (MLA)
Jomo, P. O.…[et al.]. Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe6. Advances in Condensed Matter Physics No. 2020 (2020), pp.1-9.
https://search.emarefa.net/detail/BIM-1126072
American Medical Association (AMA)
Jomo, P. O.& Otieno, C. O.& Nyawere, P. W. O.. Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe6. Advances in Condensed Matter Physics. 2020. Vol. 2020, no. 2020, pp.1-9.
https://search.emarefa.net/detail/BIM-1126072
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1126072