The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calcul...The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.展开更多
NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium...NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of NaxCoO2, it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in NaxCoO2, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the Na CoO2 lattice. Thus, during the insertion/extraction of sodium ion from Na CoO2, the CoO6 octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.展开更多
基金Project(11271121)supported by the National Natural Science Foundation of ChinaProject(11JJ2002)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(11K038)supported by Key Laboratory of Computational and Stochastic Mathematics of Ministry of Education of ChinaProject(2013GK3130)supported by the Scientific and Technological Plan of Hunan Province,China
文摘The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.
基金Project(51472211)supported by the National Natural Science Foundation of ChinaProject(2012CK1006)supported by Scientific and Technical Achievement Transformation Fund of Hunan Province,China
文摘NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of NaxCoO2, it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in NaxCoO2, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the Na CoO2 lattice. Thus, during the insertion/extraction of sodium ion from Na CoO2, the CoO6 octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.
