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- Title
Structural, elastic, mechanical, electronic, and optical properties of cubic K<sub>2</sub>Pb<sub>2</sub>O<sub>3</sub> from first-principle study.
- Authors
Cheng, Qiao-Yan; Tao, Ya-Le; Fan, Dai-He; Liu, Qi-Jun; Liu, Zheng-Tang
- Abstract
Context: Based on first principles, the structure, elasticity, mechanics, electronics, and optical properties of cubic K2Pb2O3 were studied. The structural parameters calculated by this method are close to the previous theoretical results. The elastic constant, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and mechanical stability are studied, and it is shown that cubic K2Pb2O3 is mechanically stable, isotropic, and brittleness. The electrical conductivity and chemical bonding of cubic K2Pb2O3 were analyzed based on the calculated band structure, density of states (DOS), and bond populations. The dispersion of optical functions, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and loss function, is displayed and analyzed. Methods: All computations have been carried out based on density functional theory (DFT) as implemented in the CASTEP code. The norm conservation pseudopotential method is used to exchange correlation functionals within the generalized gradient approximation (GGA).
- Subjects
POISSON'S ratio; OPTICAL properties; BULK modulus; MODULUS of rigidity; OPTICAL dispersion; ELECTRO-optical effects; ELASTIC constants
- Publication
Journal of Molecular Modeling, 2024, Vol 30, Issue 5, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-024-05940-1