This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materi...This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.展开更多
The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct...The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.展开更多
The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed...The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed by agronomy and foodstuff science. This research mainly focuses on 10 principles in the field of eaters' health and shiance order and in addition, there are also five lemmas that extend from the above principles. The 10 principles are the core theory of the shiology knowledge system, which play an important role in the objective principles revealed by human beings and constitute one of the basic principles of human civilization. Compared with the scientific principles of mathematics, physics, chemistry and economics, the principles of shiology have three characteristics as popularity, practicability and survivability. The principles of shiology in the field of eaters' health are all around us, and everyone can understand and master them. Using the principles of shiology can improve the healthy life span of 8 billion people. The principles of shiology in the field of shiance order is an important tool of social governance, which can reduce human social conflicts, reduce social involution, improve overall efficiency of social operation, and maintain the sustainable development of human beings.展开更多
The principles for measuring characteristic grain sizes of materials, such as fully-dense single phase materials, porous materials and materials with isolated second phase particles, are developed on the basis of its ...The principles for measuring characteristic grain sizes of materials, such as fully-dense single phase materials, porous materials and materials with isolated second phase particles, are developed on the basis of its definition associated closely with the surface area per unit volume, Sv, of grain. The focus of the measuring principles of the characteristic grain size is put on determining Sv of grains. Unlike the measurement of average grain size commonly used, G, correcting factors such as grain shape and grain size distribution factors, will not be applied to the determination of the characteristic grain size, Gc, due to its unique geometric meaning and the measure precision of Sv being guaranteed by quantitative stereological technique and gas adsorption method. The measurement of Gc can be directly carried out on the polished and etched cross section of materials, similar to the measuremernt of the average grain size using the Heyn intercept method.展开更多
The electronic structures,elastic properties and thermodynamics of MgZn_2,Mg_2Y and Mg_2 La have been determined from the first-principle calculations.The calculated heats of formation and cohesive energies show that ...The electronic structures,elastic properties and thermodynamics of MgZn_2,Mg_2Y and Mg_2 La have been determined from the first-principle calculations.The calculated heats of formation and cohesive energies show that Mg_2La has the strongest alloying ability and structural stability.The structural stability mechanism is also explained through the electronic structures of these phases.The ionicity and metallicity of the phases are estimated.The elastic constants are calculated;the bulk moduli,shear moduli.Young's moduli,Poisson's ratio value and elastic anisotropy are derived:and the brittleness.plasticity and anisotropy of these phases are discussed.Gibbs free energy,Debye temperature and heat capacity are calculated and discussed.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
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
The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties ...The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe_2 to form the intermetallic Ti_4Fe_7(V).The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe_2 would be improved with the addition of V.By discussing the percentage of elastic anisotropy,anisotropy in linear bulk modulus and directional dependence of elastic modulus,it is revealed that the anisotropy of TiFe_2 and Ti_4Fe_7(V) is small.Finally,the density of states,charge density distribution and Mulliken population for TiFe_2 and Ti_4Fe_7(V) were calculated,suggesting there is a mixed bonding with metallic,covalent and ionic nature in TiFe_2 and Ti_4Fe_7(V) compounds.These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe_2 is the weakened bonding of covalent feature between Ti and V atoms.展开更多
The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as...The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.展开更多
文摘This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
文摘The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.
文摘The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed by agronomy and foodstuff science. This research mainly focuses on 10 principles in the field of eaters' health and shiance order and in addition, there are also five lemmas that extend from the above principles. The 10 principles are the core theory of the shiology knowledge system, which play an important role in the objective principles revealed by human beings and constitute one of the basic principles of human civilization. Compared with the scientific principles of mathematics, physics, chemistry and economics, the principles of shiology have three characteristics as popularity, practicability and survivability. The principles of shiology in the field of eaters' health are all around us, and everyone can understand and master them. Using the principles of shiology can improve the healthy life span of 8 billion people. The principles of shiology in the field of shiance order is an important tool of social governance, which can reduce human social conflicts, reduce social involution, improve overall efficiency of social operation, and maintain the sustainable development of human beings.
文摘The principles for measuring characteristic grain sizes of materials, such as fully-dense single phase materials, porous materials and materials with isolated second phase particles, are developed on the basis of its definition associated closely with the surface area per unit volume, Sv, of grain. The focus of the measuring principles of the characteristic grain size is put on determining Sv of grains. Unlike the measurement of average grain size commonly used, G, correcting factors such as grain shape and grain size distribution factors, will not be applied to the determination of the characteristic grain size, Gc, due to its unique geometric meaning and the measure precision of Sv being guaranteed by quantitative stereological technique and gas adsorption method. The measurement of Gc can be directly carried out on the polished and etched cross section of materials, similar to the measuremernt of the average grain size using the Heyn intercept method.
基金the support of the National Natural Science Foundation of China(NSFC) for support under Grant No.51005217Dr. Chen is grateful for the support from China Postdoctoral Science Foundation Grant No.20100480677
文摘The electronic structures,elastic properties and thermodynamics of MgZn_2,Mg_2Y and Mg_2 La have been determined from the first-principle calculations.The calculated heats of formation and cohesive energies show that Mg_2La has the strongest alloying ability and structural stability.The structural stability mechanism is also explained through the electronic structures of these phases.The ionicity and metallicity of the phases are estimated.The elastic constants are calculated;the bulk moduli,shear moduli.Young's moduli,Poisson's ratio value and elastic anisotropy are derived:and the brittleness.plasticity and anisotropy of these phases are discussed.Gibbs free energy,Debye temperature and heat capacity are calculated and discussed.
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.
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(51401099)supported by the National Natural Science Foundation of ChinaProject(201501079)supported by the Doctor Startup Foundation of Liaoning Province,China
文摘The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe_2 to form the intermetallic Ti_4Fe_7(V).The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe_2 would be improved with the addition of V.By discussing the percentage of elastic anisotropy,anisotropy in linear bulk modulus and directional dependence of elastic modulus,it is revealed that the anisotropy of TiFe_2 and Ti_4Fe_7(V) is small.Finally,the density of states,charge density distribution and Mulliken population for TiFe_2 and Ti_4Fe_7(V) were calculated,suggesting there is a mixed bonding with metallic,covalent and ionic nature in TiFe_2 and Ti_4Fe_7(V) compounds.These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe_2 is the weakened bonding of covalent feature between Ti and V atoms.
基金Project(51021063)supported by Creative Research Group of National Natural Science Foundation of ChinaProject(2011CB610401)supported by National Basic Research Program of ChinaProject(2014M552150)supported by Postdoctoral Science Foundation of China
文摘The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.
