The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient a...The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.展开更多
Successful synthesis of single iron-phthalocyanie （FePc） framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the dive...Successful synthesis of single iron-phthalocyanie （FePc） framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects ＆ore chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non- metal atom adsorption, the magnetic moment could be changed from 2 ~tB to 0, 1, 2, and 3 ~tB per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.展开更多
基金Project(50474051) supported by the National Natural Science Foundation of China
文摘The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.
基金Project supported by the Research Fund of Taishan Scholar,China(Grant No.TSHW20101004)the Natural Science Foundation of Shandong Province,China(Grant No.ZR2010AM027)the National Natural Science Foundation of China(Grant No.11074100)
文摘Successful synthesis of single iron-phthalocyanie （FePc） framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects ＆ore chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non- metal atom adsorption, the magnetic moment could be changed from 2 ~tB to 0, 1, 2, and 3 ~tB per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.
