Structural, mechanical and magneto-electronic properties of the ternary sodium palladium and platinum oxides
AbstractAbstract
[en] Ternary palladium and platinum oxides NaPd_3O_4 and NaPt_3O_4 are studied theoretically using DFT. The calculated structural parameters and geometry are found consistent with the experiments. The mechanical properties analysis show that both compounds are elastically stable; anisotropic and reveal the ductile nature. Electronic cloud explain that the chemical bond between Na and Pd/Pt is ionic, whereas between O and Pd/Pt is covalent. The electronic band structures and densities of states demonstrate that these compounds are metals. The d-state splitting explains the origin of the electronic behaviour of these oxides. The optimised magnetic phase energies and magnetic susceptibility confirm that these oxides are paramagnetic metals.
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Journal Article
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Zeitschrift fuer Naturforschung. A: Physical Sciences; ISSN 0932-0784;
; CODEN ZNASEI; v. 70(10); p. 815-822

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Descriptors (DEI)
BAND THEORY, CHEMICAL BONDS, CRYSTAL STRUCTURE, DENSITY FUNCTIONAL METHOD, DUCTILITY, ELASTICITY, ELECTROCATALYSTS, ELECTRONIC STRUCTURE, ENERGY-LEVEL DENSITY, FLEXIBILITY, FUEL CELLS, MAGNETIC SUSCEPTIBILITY, PALLADIUM OXIDES, PARAMAGNETISM, PLATINUM OXIDES, SODIUM OXIDES, TEMPERATURE DEPENDENCE, TEMPERATURE RANGE 0013-0065 K, TEMPERATURE RANGE 0065-0273 K, TEMPERATURE RANGE 0273-0400 K
Descriptors (DEC)
ALKALI METAL COMPOUNDS, CALCULATION METHODS, CATALYSTS, CHALCOGENIDES, DIRECT ENERGY CONVERTERS, ELECTROCHEMICAL CELLS, MAGNETIC PROPERTIES, MAGNETISM, MECHANICAL PROPERTIES, OXIDES, OXYGEN COMPOUNDS, PALLADIUM COMPOUNDS, PHYSICAL PROPERTIES, PLATINUM COMPOUNDS, SODIUM COMPOUNDS, TEMPERATURE RANGE, TENSILE PROPERTIES, TRANSITION ELEMENT COMPOUNDS, VARIATIONAL METHODS
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