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Consistent atomic configuration and electronic structure of five phases of potassium niobate from density functional theory

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Document pages: 13 pages

Abstract: Based on the density functional theory, the structure and electronic properties of cubic phase, tetragonal phase, orthorhombic phase, monoclinic phase and rhombohedral phase of potassium niobate () were studied comprehensively. The effects of different parameterizations of exchange correlation function on the properties studied are analyzed in detail, and the results are compared with the existing experimental data. We believe that pbesol and am05 generalized gradient approximation and rtpss sub generalized gradient approximation produce consistent and accurate structural data of external and internal degrees of freedom, which is generally superior to local density approximation or other conventional generalized gradient approximation structural featurestion of . 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.

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