First-principles study of electronic structure and mechanical characteristics of doping BaHfO3
AbstractAbstract
[en] The influences of doping on electronic structures and mechanical properties of BaHfO3 are investigated by using first-principles plane-wave density functional theory within the generalized gradient approximation (GGA). The electronic structure calculations show that the lattice constant of optimized BaHfO3 agrees with the experimental value, and BaHfO3 and doped BaHfO3 with Sr or Ti are both indirect band gap materials. Specifically, the band gap of Ba0.5 Sr0.5 HfO3 increases and the characteristics of insulator enhances, while the band gap of BaHf0.5 Ti0.5O3 is obviously reduced and the features of semi conductor material are displayed. The analysis of the density of states shows that the change of the band gap after doping is due mainly to the movement of the bottom of conduction band. The analysis of mechanical properties indicates that the shear modulus and Young's modulus of Ba0.5 Sr0.5 HfO3 decrease comparing with BaHfO3, which leads to the decrease of the hardness of the material. But for BaHf0.5 Ti0.5O3, both the shear modulus and Young's modulus increase, which causes the enhance of hardness. Electron density distribution analysis reveals that the doping changes the valence electron concentration distribution of the system, resulting in the change of bonding characteristics of BaHfO3, and this is the underlying reason for the change of hardness of the material. Thus, the doping can effectively control the hardness of the system. The results of the study provide a theoretical basis for the design and application of doping BaHfO3 electromechanical materials. (authors)
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7 figs., 1 tabs., 20 refs.
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Journal Article
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Journal of Atomic and Molecular Physics; ISSN 1000-0364; ; v. 30(3); p. 471-478
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Descriptors (DEI)
BARIUM COMPOUNDS, BONDING, COMPARATIVE EVALUATIONS, CONCENTRATION RATIO, CONTROL, DENSITY, DENSITY FUNCTIONAL METHOD, DISTRIBUTION, DOPED MATERIALS, ELECTRON DENSITY, ELECTRONIC STRUCTURE, ELECTRONS, HAFNATES, HARDNESS, LATTICE PARAMETERS, STRONTIUM, TITANIUM, VALENCE, WAVE PROPAGATION, YOUNG MODULUS
Descriptors (DEC)
ALKALINE EARTH METAL COMPOUNDS, ALKALINE EARTH METALS, CALCULATION METHODS, DIMENSIONLESS NUMBERS, ELEMENTARY PARTICLES, ELEMENTS, EVALUATION, FABRICATION, FERMIONS, HAFNIUM COMPOUNDS, JOINING, LEPTONS, MATERIALS, MECHANICAL PROPERTIES, METALS, OXYGEN COMPOUNDS, PHYSICAL PROPERTIES, REFRACTORY METAL COMPOUNDS, TRANSITION ELEMENT COMPOUNDS, TRANSITION ELEMENTS, VARIATIONAL METHODS
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