Electronic polarizabilities and sizes of ions in AN B10−N type semiconductors

Electronic polarizabilities and sizes of ions in A^N B^10?N type semiconductors (PbS, PbSe, PbTe and SnTe) have been deduced in the present study. The free ion polarizabilities of Sn²⁺ and Pb²⁺ ions are estimated approximately following the procedure of Pauling. The effect of crystalline potential is then estimated on free cation polarizabilities. An empirical relation between ionic radii and polarizabilities has been applied to deduce the ionic sizes and anion polarizabilities. The calculated molecular electronic polarizabilities agree well with the experimental values. The variation of dielectric constant with strain has also been estimated in each crystal and the results are explained in terms of the optical anisotropy parameter.     

Coulomb interactions and optically-active vibrations of Ionic crystals—I: Theory and application to NaNO3

A method is given for polarizable-ion model calculations of optically-active vibration frequencies of ionic crystals together with an illustrative application. Frequency splittings originating from Coulomb interactions between induced dipoles are explained satisfactorily by the calculations. Important discrepancies remaining in rigid-ion treatments are considerably reduced by taking into account the electronic polarizabilities. Some effects of anisotropy of the ionic polarizabilities on crystal vibrations are discussed briefly.     

Effects of a donor on the bond property of quantum-dot molecules

Within the framework of effective mass approximation, we have calculated the electronic structure of the two laterally coupled quantum dots with a donor by the finite element method. The calculated results show that the bond states of quantum-dot molecules are quite sensitive to the donor positions. By varying the donor position, the transition from covalent to ionic bond state is realized for some electronic states. Some extreme cases are also discussed for comparison.     

用半经验CNDO/INDO方法计算离子晶体中的电子态

本文报道在分子簇(MC)模型的框架内,用半经验CNDO/INDO方法对离子晶体及其点缺陷的电子态进行计算。引用计算分子结构的CNDO/INDO程序加以改造,使之适合于离子晶体及其点缺陷的计算。在此基础上,计算了LiF,NaF,LiCl,NaCl四种晶体的价带宽、禁带宽、有效离子电荷等参数和F色心基态能级的位置。所得结果与以前报道的各种计算和实验结果进行了比较。 关键词：     

Magnetic Anisotropy Induced by Orbital Occupation States in La_(0.67)Sr_(0.33)MnO_3 Films

Interface engineering is an effective and feasible method to regulate the magnetic anisotropy of films by altering interfacial states between films.Using the technique of pulsed laser deposition,we prepared La_(0.67)Sr_(0.33)MnO_3(LSMO) and La_(0.67)Sr_(0.33)MnO_3/SrCoO_(2.5)(LSMO/SCO) films on(110)-oriented La_(0.3)Sr_(0.7)Al_(0.65)Ta_(0.35)O_3 substrates.By covering the SCO film above the LSMO film,we transformed the easy magnetization axis of LSMO from the [001] axis to the [110] axis in the film plane.Based on statistical analyses,we find that the corresponding Mn-Mn ionic distances are different in the two types of LSMO films,causing different distortions of Mn-O octahedron in LSMO.In addition,it also induces diverse electronic occupation states in Mn~(3+) ions.The eg electron of Mn~(3+)occupies 3 z~2-r~2 and x~2-y~2 orbitals in the LSMO and LSMO/SCO,respectively.We conclude that the electronic spin reorientation leads to the transformation of the easy magnetization axis in the LSMO films.     

Analysis of polarizabilities of alkali halides using Narayan-Ramaseshan repulsive potential

The repulsive potential in ionic crystals recently proposed by Narayan and Ramaseshan (NR) can be expressed as the sum of the contributions from the individual ions. In the present paper we show that using this repulsive potential it is possible to divide the polarizability arising from the relative displacement of ions into its ionic constituents. NR have also derived the ionic radii in alkali halides which we have used to estimate the electronic polarizabilities of ions with the help of polarizability-radius cube relation. The electronic polarizabilities of alkali and halogen ions thus evaluated show a good agreement with those deduced from the experimental refraction data.     

Coupled plasmon and phonon dynamics in embedded Na clusters

We investigate, from a theoretical perspective, the coupled electronic and ionic/atomic dynamics of Na clusters embedded in Ar matrices. The system is described by time-dependent density-functional theory for cluster electrons and classical motion for Na⁺ ions as well as for Ar atoms. The interaction with the surrounding Ar atoms is modelled by polarization potentials plus core repulsion. We use this model to study coupled electronic and ionic/atomic motion in embedded clusters following a very short laser pulse. For excitations in the non-linear regime, we find clear signs for the coherent coupling of the Mie plasmon resonance with ionic vibrations (phonons). In addition, an incoherent line stretching is observed which can be traced back to the turning point of ionic vibrations. The coupling to the atomic motion of the surroundings leads to a slow and far reaching rearrangement of the matrix. PACS 36.40.Gk; 36.40.Vz; 31.15.EW     

Electronic structure and elastic properties of scandium carbide and yttrium carbide: A first principles study

We have studied the electronic, structural, and elastic properties of scandium carbide and yttrium carbide by means of accurate first principles total energy calculations using the full-potential linearized plane wave method (FP-LAPW). We have used the generalized gradient approximation (GGA) for the exchange and correlation potential. Volume optimization, energy band structure, and density of states (DOS) of the systems are presented. The second order elastic constants have been calculated and other related quantities such as the Zener anisotropy factor, Poisson's ratio, Young's modulus, Kleinman parameter, Debye temperature, and sound velocities have been determined. The band gap calculation shows that YC is relatively more ionic than ScC.     

Optical anisotropy of some cholesteryl esters of fatty acids

Assuming the Neugebauer relations to be valid we have made calculations with regard to the effective polarizabilities and hence the optical anisotropy in smectic and cholesteric mesophases of five cholesteryl esters of fatty acids. The variation of optical anisotropy as a function of temperature and the change in optical anisotropy as we pass from the lowest temperature in the smectic phase to the lowest temperature of the cholesteric phase are correlated with the number of C-C bonds in the alkyl end groups of the molecules. It emerges that the end groups do not contribute significantly to the effective optical anisotropy owing to the existence of rotational isomerism.     

Analysis of crystal binding of ammonium halides

Electronic polarizabilities and sizes of ions in NH₄Cl, NH₄Br and NH₄I crystals are calculated using Ruffa's theory and an empirical relation between polarizability and radius. Using the electronic polarizabilities we have estimated the van der Waals dipole-dipole and dipole-quadrupole potentials following the Slater-Kirkwood varitional method. These potentials and ionic radii are then used to calculate the cohesive energies of ammonium halides. The results are discussed and compared with those of other investigators.     

First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH_3NH_3SnI_3

We calculate the electronic properties and carrier mobility of perovskite CH_3NH_3SnI_3 as a solar cell absorber by using the hybrid functional method. The calculated result shows that the electron and hole mobilities have anisotropies with a large magnitude of 1.4 × 10~4cm~2·V~(-1)·s~(-1) along the y direction. In view of the huge difference between hole and electron mobilities, the perovskite CH3NH3 Sn I3can be considered as a p-type semiconductor. We also discover a relationship between the effective mass anisotropy and electronic occupation anisotropy. The above results can provide reliable guidance for its experimental applications in electronics and optoelectronics.     

Crystal growth and conductivity investigations on BiVO4 single crystals

Some oxides with the scheelite structure are well known mixed ionic and electronic conductors. This structure family, with the general composition ABO₄, can be described as a layer structure derivative of the fluorite structure. The relations between the structural and the electrical transport properties of these materials have been investigated. The model system used in this work was BiVO₄, which shows both electronic and ionic conduction. Single crystals of bismuth vanadate (BiVO₄) were grown using the Czochralski technique. Single crystal boules up to 55 mm in diameter and up to 30 mm long were produced. The crystallographic orientation was determined by the Laue method, and they were cleaved along [001] planes and polished to optically perfect cubes with an edge length of 5 mm. Two-point ac impedance measurements in the temperature range between 550°C and 700°C were performed. The conductivities were measured as a function of the crystal orientation and showed strong anisotropy as expected from the crystal structure. Paper presented at the 2nd Euroconference on Solid State Ionics, Funchal, Madeira, Portugal, Sept. 10–16, 1995     

Influence of technological texture on electrical properties of industrial ceramics

In green vacuum-extruded silica ceramics, a technological texture brings about anisotropy of both the conductivity and effective permittivity. This anisotropy is also conserved upon dehydroxylation. Measurements of this anisotropy give quick and reliable information on the presence of a technological texture. The technological texture influences significantly a content of the physically bound water (PBW) and onset temperature of dehydroxylation. Upon firing, ceramics get electrically isotropic. Above 300 °C, fired silica ceramics behave as fast ionic conductors.     

Anisotropic optical response of GaN and AlN nanowires

We present a theoretical study of the electronic structure and optical properties of free-standing GaN and AlN nanowires. We have implemented the empirical tight-binding method, with an orbital basis sp(3), that includes the spin-orbit interaction. The passivation of the dangling bonds at the free surfaces is also studied, together with the effects on the electronic structure of the nanowire. For both GaN and AlN nanowires, we have found a remarkable anisotropy of the optical absorption when the light-polarization changes, showing in the case of GaN a dependence on the nanowire size.     

Anisotropic transport scattering times for pure and dilute aluminium alloys

The ideal transport scattering times for pure Al are calculated and found to be very anisotropic. The anisotropy is a sensitive function of temperature. It is due to the Fermi surface, the multi-plane-wave character of the electronic wavefunctions, the Umklapp processes, as well as the phonon spectrum. In addition, for a magnesium impurity in Al we have computed the residual transport scattering times as well as the quasiparticle lifetimes which we then compare. The scattering time anisotropy gives rise to deviations from Matthiessen's rule in dilute alloys.     

Electric Field Induced Permanent Superconductivity in Layered Metal Nitride Chlorides HfNCl and ZrNCl

Devices of electric double-layer transistors(EDLTs) with ionic liquid have been employed as an effective way to dope carriers over a wide range. However, the induced electronic states can hardly survive in the materials after releasing the gate voltage V_G at temperatures higher than the melting point of the selected ionic liquid. Here we show that a permanent superconductivity with transition temperature T_c of 24 and 15 K is realized in single crystals and polycrystalline samples of HfNCl and ZrNCl upon applying proper V_G's at different temperatures.Reversible change between insulating and superconducting states can be obtained by applying positive and negative V_G at low temperature such as 220 K, whereas V_G's applied at 250 K induce the irreversible superconducting transition. The upper critical field H_(c2) of the superconducting states obtained at different gating temperatures shows similar temperature dependence. We propose a reasonable scenario that partial vacancy of Cl ions could be caused by applying proper V_G's at slightly higher processing temperatures, which consequently results in a permanent electron doping in the system. Such a technique shows great potential to systematically tune the bulk electronic state in the similar two-dimensional systems.     

Anisotropy of electronic wave functions in self-assembled InAs dots embedded in the center of a GaAs quantum well studied by magnetotunneling spectroscopy

We present an experimental study of electron wave functions in InAs/GaAs self-assembled quantum dots by magnetotunneling spectroscopy. The electronic wave functions have a biaxial symmetry in the growth plane, with axes corresponding to the main crystallographic directions in the growth plane. Moreover, we observed the in-plane anisotropy of the subbands of the quantum well.     

Structural, electronic, magnetic and elastic properties of tetragonal layered diselenide KCo2Se2 from first principles calculations

The structural, elastic, magnetic and electronic properties of the layered tetragonal phase KCo₂Se₂ have been examined in details by means of the first-principles calculations and analyzed in comparison with the isostructural KFe₂Se₂ as the parent phase for the newest group of ternary superconducting iron-chalcogenide materials. Our data show that KCo₂Se₂ should be characterized as a quasi-two-dimensional ferromagnetic metal with highly anisotropic inter-atomic bonding owing to mixed ionic, covalent, and metallic contributions inside [Co₂Se₂] blocks, and with ionic bonding between the adjacent [Co₂Se₂] blocks and K sheets. This material should behave in a brittle manner, adopt enhanced elastic anisotropy rather in compressibility than in shear, and should show very low hardness.     

TiO2电子结构与其双折射性、各向异性 关联的理论研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法对锐钛矿相TiO₂的晶体结构、能带结构、态密度等电子结构进行了理论分析, 在此基础上对介电函数、能量损失函数、光电导率等光学性质进行系统的理论计算, 分析了TiO₂双折射现象、各向异性与电子结构之间的关联, 其结果与文献报道的相关实验结果相符合, 从理论上探讨了TiO₂电子结构和其双折射现象、各向异性的特征.     

Highly anisotropic and tunable charge carrier of monolayer phosphorus allotropes by bi-axial strain

The complex variation of electronic properties and carrier mobility of four typical allotropes of phosphorus are investigated using first-principles calculations of bi-axial strain. Our study shows that the electronic properties and carrier mobility of single-layer α-, β-, γ- and δ-P are sensitive to bi-axial strain, and that the carrier mobility can even be increased by several orders of magnitude under specific tensile or compressive strain. Moreover, the anisotropy of their mobility in the two-dimensional plane shows different changes according to the variation of the bi-axial strain. In particular, the electron mobility of α-P (γ-P) along the two main axis directions is reversed when the bi-axial strain increased by 5% (−4%). This transformation is mainly caused by changes in the effective mass anisotropy due to alterations in band dispersion under external strain, as illustrated by the distribution of effective mass anisotropy and the corresponding changes of electronic properties under strain.