Electron energy-loss spectroscopy of LiMn2O4, LiMn1.6Ti0.4O4 and LiMn1.5Ni0.5O4

The dielectric properties of LiMn₂O₄, LiMn_1.6Ti_0.4O₄ and LiMn_1.5Ni_0.5O₄ powders, synthesized by sol-gel method, were determined by analyzing the low-loss region of the electron energy-loss spectroscopy (EELS) spectrum in a transmission electron microscope. From these data, the optical joint density of states (OJDS) was obtained by Kramers-Kronig analysis. Since maxima observed in the OJDS spectra are assigned to interband transitions above the Fermi level, these spectra can be interpreted on the basis of calculated density of states (DOS), carried out with the CASTEP code. Experimental and theoretical results are in good agreement.     

Transition densities between the 01+, 21+, 41+, 02+, 22+, 11− and 31− states in 12C derived from the three-alpha resonating-group wave functions

All the multipole transition densities between the seven T = 0 states in ¹²C are calculated with the use of the microscopic 3α resonating-group wave functions which are obtained by dynamically solving the 3α relative motion with the total antisymmetrization taken into account exactly. The observed elastic and inelastic electron scattering form factors for the transition to the 2₁⁺, 4₁⁺, 0₂⁺, 1₁^?and 3₁^? states are well reproduced with no additional effective charge. The existence of a deformed intrinsic state for the 0₁⁺, 2₁⁺and 4₁⁺states is deduced by the analysis of the transition densities between them which are derived by the weak-coupling-type 3α wave functions; the intrinsic density distribution is illustrated. The monopole density distribution of the 0₂⁺, 2₂⁺ and 1₁^?, states is found to be much longer ranged than that of the 0₁⁺, 2₁⁺ and 4₁⁺ states; the 3₁^? state case is intermediate. On the basis of the transition densities between the 0₁⁺, 2₁⁺, 0₂⁺ and 2₂⁺ states, analysis is made of the transition between the shell-like states and the molecule-like states with a large spatial-structure change. Specific, effective nucleon-nucleon interactions are folded into the transition densities here obtained. The evident dependence of the radial shape of the folded nucleon-¹²C form factors on the choice of the interactions and the multi-step form factors for the excitation of the 0₂⁺, 1₁^? and 3₁^? states are discussed.     

非线性光学晶体HgGa2S4 和 Hg0.5Cd0.5Ga2S4的能带结构、化学键及光学性质研究

用密度泛函理论和非谐振子模型计算了晶体HgGa₂S₄和Hg_0.5Cd_0.5Ga₂S₄的能带结构、态密度、化学成键及线性、非线性光学性质。结果表明：HgGa₂S₄的价带顶部主要是Ga-S成键态的贡献，导带底部主要是Ga-S反键态的贡献; Hg_0.5Cd_0.5Ga₂S₄的价带顶部主要由S-3p轨道组成，导带底部主要是Ga-S反键态的贡献。布居分析表明Ga-S键主要是共价成分，而Hg-S和Cd-S键主要是离子成分。HgGa₂S₄的折射率计算值与实验值在低能量区很好吻合。另外，HgGa₂S₄的能隙计算值比Hg_0.5Cd_0.5Ga₂S₄小，而二阶非线性极化率比Hg_0.5Cd_0.5Ga₂S₄大。     

Th3Ni2B2N3 a possible new superconducting compound: insights from electronic band structure

La₃Ni₂B₂N₃, which is similar to YNi₂B₂C and related borocarbides, was earlier studied by the electronic structure calculations [D.J. Singh, W.E. Pickett, Phys. Rev. B 51 (1995) 8668.], and was predicted to be a 3-D metal. In search of new compounds of the borocarbide and related families to get higher T_C, we have studied the compound Th₃Ni₂B₂N₃, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th₃Ni₂B₂N₃ as found for La₃Ni₂B₂N₃, and the various atom-split component density of states show similar properties. The total electron density of states at Fermi level has been increased to about 92 states per Ry per f.u. as compared to 57 states per Ry per f.u. in La₃Ni₂B₂N₃. The main increase is due to the increased hybridization of the 5f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th₃Ni₂B₂N₃ to be a high temperature superconductor with a T_c in excess of 30 K.     

Physical properties of the cubic spinel LiMn2O4

We have performed an ab initio study of structural, electronic, magnetic, vibrational and thermal properties of the cubic spinel LiMn₂O₄ by employing the density functional theory, the linear-response formalism, and the plane-wave pseudopotential method. An analysis of the electronic structure with the help of electronic density of states shows that the density of states at the Fermi level (N (E_F)) is found to be governed by the Mn 3d electrons with some contributions from the 2p states of O atoms. It is important to note that the contribution of Mn 3d states to N(_EF)$N\left(E_F\right)$ is as much as 85%. From our phonon calculations, we have obtained that the main contribution to phonon density of states (below 250 cm⁻¹) comes from the coupled motion of Mn and O atoms while phonon modes between 250 cm⁻¹ and 375 cm⁻¹ are characterized by the vibrations of all the three types of atoms. The contribution from Li increases rapidly at higher frequency (above 375 cm⁻¹) due to the light mass of this atom. Finally, the specific heat and the Debye temperature at 300 K are calculated to be 249.29 J/mol K and 820.80 K respectively.     

Synthesis and transport properties of La2NiO4

La₂NiO₄ compounds were prepared by a modified sol–gel auto-combustion method, which is a low-temperature combustion synthesis procedure using microwave-assisted sol–gel as precursors. The high-temperature transport properties of the samples were investigated. The band structure, total density of states (DOS), and partial density of states (PDOS) of low-temperature orthorhombic (Bmab) phase and high-temperature tetragonal (I4/mmm) phase for La₂NiO₄ were calculated in order to study the transport properties of the as-obtained samples.     

Substrate effects on V2O3 thin films

We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V₂O₃ in the vicinity of an interface to Al₂O₃. The interface is modeled by a heterostructure setup of alternating vanadate and aluminate slabs. We focus on the possible modifications of the V₂O₃ electronic states in this geometry, induced by the presence of the aluminate layers. In particular, we find that the tendency of the V 3d states to localize is enhanced and may even cause a metal-insulator transition.     

First-principle study of electronic structure and stability of Sn0.5Sb0.5O2

A theoretical study on Sb-doped SnO₂ has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and conductivity analyses were performed based on the formation energy and electronic structures. The results show that Sn_0.5Sb_0.5O₂ solid solution is stable because the formation energy of Sn_0.5Sb_0.5O₂ is −0.06 eV. The calculated energy band structure and density of states showed that the band gap of SnO₂ narrowed due to the presence of the Sb impurity energy levels in the bottom of the conduction band, namely there is Sb 5s distribution of electronic states from the Fermi level to the bottom of conduction band after the doping of antimony. The studies provide a theoretical basis to the development and application of Sn_1−xSb_xO₂ solid solution electrode.     

First-principles study on the structure instability and electronic structure of cubic Ba0.5Sr0.5TiO3

We present first-principles calculations on the structure instability and the electronic structure properties of cubic Ba_0.5Sr_0.5TiO₃ (BST). The calculated total energy result shows that the Sr ions have a more important effect on the structure instability of BST system than the Ba ions. The off-center displacement of the Sr ions will lower the system energy and makes it instable. In order to understand the interaction between ions, the density of states and the charge density distribution were calculated. From the analysis of the density of states, we conclude that the hybridization between Ba p and O p is stronger than that between Sr p and O p. This is consistent with the analysis of the charge density distribution.     

Impurity induced resonance states at the superconducting interface LaAlO3/SrTiO3

Motivated by the recent discovery of superconductivity on the heterointerface LaAlO₃/SrTiO₃, we theoretically investigate the impurity-induced resonance states with coexisting spin singlet s- and triplet p-wave pairing symmetries by considering the influence of Rashba-type spin-orbit interaction (RSOI). Due to the nodal structure of the mixed gap function, we find single nonmagnetic impurity-induced resonance peaks appearing in the local density of state. We also analyze the evolutions of density of states and local density of states with the weight of triplet pairing component determined by the strength of RSOI, which will be widely observed in thin films of superconductors with surface or interface-induced RSOI, or various noncentrosymmetric superconductors in terms of point contact tunneling and scanning tunneling microscopy, and thus shed light on the admixture of the spin singlet and RSOI-induced triplet superconducting states.     

SiO2 and Al2O3 valence band density of states from self-deconvolution of L23VV Auger spectrum

The self-deconvolution of L₂₃VV Auger spectra of SiO₂ and Al₂O₃ has been carried out. The transition density functions obtained are compared with the local density of states (LDOS) of the valence band near the surface, as given by other techniques (XPS, UPS, XES) and also by theory. A fair agreement in the number and peak positions of valence band is produced. These compounds with MgO constitute an oxide series of increasing ionicity and the effects of initial hole localization in the transition density function are discussed.     

Laser fluorescence spectroscopy of 2B1 (K > 0) vibronic states of NO2

The low-pressure fluorescence spectrum of NO₂ excited by the narrow (0.5 GHz) HeCd laser transition at 441.6 nm is found to be quite complex, indicating a rather high density of transitions to final states at this energy. Seven fluorescing states exhibiting perpendicular selection rules have been assigned to ²B₁ (K > 0) vibronic states of NO₂. From the presence of final states with v₃″ = 2, a considerable amount of ²A₂ electronic state character is attributed to at least some of these states.     

立方(Ba0.5Sr0.5)TiO3高压诱导带隙变化的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理计算研究了 (Ba_0.5Sr_0.5)TiO₃ (BST) 晶体在高压下的电子结构及能带变化行为. 研究结果发现,随着压强的增加,BST能带间隙先增加,在压强为55 GPa时达到最大值,然后减小,这些有趣的结果将有助于开发与设计新的BST铁电器件. 进一步地,通过电子态密度和密度分布图的研究分析可知:在低压区域(055 GPa),则是出现的离域现象占主导(电子的离域作用超过键态的作用),从而使带隙减小. 关键词： 钛酸锶钡 第一性原理 高压 能带间隙     

0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算

采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO₃-0.5CaTiO₃晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO₃-0.5CaTiO₃为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.     

GEOMETRIC AND ELECTRONIC STRUCTURES OF Ti8C12 CLUSTER

The electronic structure of Ti₈C₁₂ clusters with three possible geometric structures suggested in the literature is studied using the discrete-variational local-density-functional method. The results show that the ground states of the clusters are all degenerate, which means further Jahn-Teller distortions for the geometric structures of clusters. The results also indicate that the distorted dodecahedral Ti₈C₁₂ cluster, which is proposed by Guo et al. and optimized by the first principle calculations, is the most stable one among the clusters we considered and its electronic structure can explain the experimental observations. In this cluster, there is a strong pd bonding between Ti and C atoms, and the density of states at the Fermi energy is high.     

钴磷族化合物BaT2P2和BaT2As2(T=Co,Rh, Ir) 的电子结构

基于密度泛函理论(DFT)在广义梯度(GGA)下计算了钴磷族化合物BaT₂P₂和BaT₂As₂(T=Co, Rh, Ir)的电子结构.研究发现在BaCo₂P₂和BaCo₂As₂中,由于范霍夫畸点位于费米面附近使得费米能级处的态密度非常高,从而导致由斯通纳机理引起的巡游铁磁不稳定性.在从Co到 关键词： 电子结构 范霍夫畸点 斯通纳不稳定性     

The magnetism for NN AFM ground state in Fe-based superconductor: Sr1−xKxFe2As2

The crystal structure, magnetism properties, and density of states for FeAs layered compound SrFe₂As₂ have been investigated by using the density functional theory (DFT) method. The magnetism under a checkerboard nearest neighbor anti-ferromagnetic (NN AFM) and ferromagnetic (FM) order ground-state have been analyzed with substitution for Sr with K ion in Sr_1−xK_xFe₂As₂. The results indicate that the distortion of FeAs tetrahedrons is sensitive to the electron doping concentration. The system magnetism was suppressed by K doping in NN-AFM ground state instead of FM. The density of states at Fermi level N(E_F) under NN AFM ground state would be regarded as a driving force for the increased T_c of Sr_1−xK_xFe₂As₂ system as observed experimentally. Our calculation reflects that NN AFM type spin fluctuation may still exist in the Sr_1−xK_xFe₂As₂ system and it may be an origin of strong spin fluctuation in this system besides the spin density wave (SDW) states.     

Ground state and lattice dynamical study of ionic conductors CaF2, SrF2 and BaF2 using density functional theory

The present paper reports a comprehensive and complementary study on structural, electronic and phonon properties of face centered cubic fluorites, namely CaF₂, BaF₂ and SrF₂, using first principles density functional calculations within the generalized gradient approximation. The calculated lattice constants and bulk modulus are in good agreement with available experimental data. The analysis of band structure and density of states confirms the ionic character for all the three fluorides. The phonon dispersion curves and corresponding phonon density of states obtained in the present work are consistent with the available experimental and other theoretical data. The LO-TO splitting is maximum for CaF₂, which confirms that the ionicity is maximum in the case of CaF₂. The phonon properties for SrF₂ have been calculated for the first time.     

Electronic structure and magnetic coupling properties of EuFe2P2: First-principles calculations

We have investigated the electronic structure and magnetic properties of EuFe₂P₂ using first-principles density functional theory within the generalized gradient approximation (GGA)+U schemes. Our calculated ground state magnetic configurations of EuFe₂P₂ is ferromagnetic which Eu²⁺ spins order along c axis. We argue that this kind of magnetic structure of Eu is determined by the indirect RKKY interactions between Eu and direct coupling interaction between Eu 4f with Fe 3d state by our spin-polarized density of states calculations. From the charge density and the Laplace charge density of EuFe₂P₂, we believe that the magnetic moment of Fe is determined by not only Fe-P coupling interactions but also Fe-Fe directly exchange interactions.     

Heat capacity of the Nb3Al0.8Ge0.2 compounds

Heat capacity of the Nb₃Al_0.8Ge_0.2 samples have been measured in the temperature range 14–25K. It has been shown that the electron part of the heat capacity (γ) and the Debye temperature undergo only a small change after thermal treatment leading to significant increase of superconducting T_c. Such an increase of the band density of states N(E_F)_band may be caused by appropriate changes of phonon spectrum. The character of these changes is determined, to a great extent, by localization of the d-electrons in the niobium chains.