Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory
We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlatio...
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2017/3981317 |
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| author | Falko Schmidt Marc Landmann Eva Rauls Nicola Argiolas Simone Sanna W. G. Schmidt Arno Schindlmayr |
| author_facet | Falko Schmidt Marc Landmann Eva Rauls Nicola Argiolas Simone Sanna W. G. Schmidt Arno Schindlmayr |
| author_sort | Falko Schmidt |
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| description | We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material. |
| format | Article |
| id | doaj-art-1bf27921b4dc430a808385feacd782ca |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-1bf27921b4dc430a808385feacd782ca2025-02-03T06:07:07ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422017-01-01201710.1155/2017/39813173981317Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional TheoryFalko Schmidt0Marc Landmann1Eva Rauls2Nicola Argiolas3Simone Sanna4W. G. Schmidt5Arno Schindlmayr6Department Physik, Universität Paderborn, 33095 Paderborn, GermanyDepartment Physik, Universität Paderborn, 33095 Paderborn, GermanyDepartment Physik, Universität Paderborn, 33095 Paderborn, GermanyDipartimento di Fisica e Astronomia, Universitá di Padova, 35131 Padova, ItalyDepartment Physik, Universität Paderborn, 33095 Paderborn, GermanyDepartment Physik, Universität Paderborn, 33095 Paderborn, GermanyDepartment Physik, Universität Paderborn, 33095 Paderborn, GermanyWe perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.http://dx.doi.org/10.1155/2017/3981317 |
| spellingShingle | Falko Schmidt Marc Landmann Eva Rauls Nicola Argiolas Simone Sanna W. G. Schmidt Arno Schindlmayr Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory Advances in Materials Science and Engineering |
| title | Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory |
| title_full | Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory |
| title_fullStr | Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory |
| title_full_unstemmed | Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory |
| title_short | Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory |
| title_sort | consistent atomic geometries and electronic structure of five phases of potassium niobate from density functional theory |
| url | http://dx.doi.org/10.1155/2017/3981317 |
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