Effect of short-range order on electronic and magnetic properties of disordered Co-based alloys

We here study electronic structure and magnetic properties of disordered CoPd and CoPt alloys using augmented space recursion technique coupled with the tight-binding linearized muffin tin orbital (TB-LMTO) method. Effect of short-range ordering present in disordered phase of alloys on electronic and magnetic properties has been discussed. We present results for magnetic moments, Curie temperatures and electronic band energies with varying degrees of short-range order for different concentrations of Co and try to understand and compare the magnetic properties and ordering phenomena in these systems.     

Hydrogen atoms cause long-range electronic effects on graphite

We report on long-range electronic effects caused by hydrogen-carbon interaction at the graphite surface. Two types of defects could be distinguished with a combined mode of scanning tunneling microscopy and atomic force microscopy: chemisorption of hydrogen on the basal plane of graphite and atomic vacancy formation. Both types show a (sqrt[3]xsqrt[3])R30 degrees superlattice in the local density of states but have a different topographic structure. The range of modifications in the electronic structure, of fundamental importance for electronic devices based on carbon nanostructures, has been found to be of the order of 20-25 lattice constants.     

Three-dimensional spin structure on a two-dimensional lattice: Mn/Cu(111)

Based on first-principles vector spin-density total-energy calculations of the magnetic and electronic structure of Cr and Mn transition-metal monolayers on the triangular lattice of a (111) oriented Cu surface, we propose for Mn a three-dimensional noncollinear spin structure on a two-dimensional triangular lattice as magnetic ground state. This new spin structure is a multiple spin-density wave of three row-wise antiferromagnetic spin states and comes about due to magnetic interactions beyond the nearest neighbors and due to higher order spin interactions (i.e., four spin). The magnetic ground state of Cr is a coplanar noncollinear periodic 120 degrees Néel structure.     

Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory

An Accelerated Block Preconditioned Gradient (ABPG) method is proposed to solve electronic structure problems in Density Functional Theory. This iterative algorithm is designed to solve directly the non-linear Kohn–Sham equations for accurate discretization schemes involving a large number of degrees of freedom. It makes use of an acceleration scheme similar to what is known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of convergence for large scale applications using a finite difference discretization and multigrid preconditioning.     

Theoretical and experimental investigation of the influence of external effects on the electronic structure of Ce-based heavy-fermion systems

The electronic structure of Ce systems with different degrees of hybridization of f electrons with outer-shell electrons and the effect of pressure on the change in the electronic structure has been investigated. A correlation between the parameters of X-ray photoelectron spectra and the magnitude of the heavy-fermion state is established. The total and partial densities of states of atoms were calculated using the TB LMTO ASA method. X-ray photoelectron study of the effect of an X-ray induced vacancy in the inner levels on the shape of the Ce3d spectra for Ce-based systems with different degrees of covalence has been performed. It is shown that there is a relationship between the magnitude of the heavy-fermion state and the intensity of the shakedown satellites in X-ray photoelectron spectra and that the magnitude of the heavy-fermion state decreases under pressure.     

Features of the electronic structure of the intermetallic Co3Ti in an atomically disordered state

Using a method based on incorporating statistics into the theory of multiple scattering via the distribution function of atoms on lattices, the electronic structure of the intermetallic Co₃Ti is calculated for both complete atomic order and complete disorder. An unusual feature of the electronic structure of this intermetallic when it is disordered in the solid state is identified. Possible consequences of this behavior are analyzed. Fiz. Tverd. Tela (St. Petersburg) 39, 809–810 (May 1996)     

Coupling of electrons and phonons in a doped antiferromagnet

It is well-known that low-energy electronic excitations in high-T _c superconductors have energies of the order of the exchange couplingJ, i.e. of the same order as the phonon energies. Therefore, low-energy electronic excitations and phonons should strongly influence each other. To investigate this problem we consider a coupled electron-phonon system. For the electronic degrees of freedom we start from the three band Hubbard or Emery model. In analogy to the transformation of the three band Hubbard model to thet?J model, studied by Zhang and Rice, we derive an effective electron-phonon interaction. Its electronic degrees of freedom are those of thet?J model which couple to the phonons of the original system. The coupling of electrons and phonons is discussed by means of the phonon Green function for a breathing-like mode.     

Features of the change in titanium dihydride electronic structure upon deviation from stoichiometry and ordering effects in interstitial hydrogen distribution

We calculate the electronic structure of the TiH_x system with various degrees of long-range order in the hydrogen—vacancy subsystem. Pronounced deformation and damping of the electron states above and below the Fermi level is shown to occur. V. D. Kuznetsov Siberian Physicotechnical Institute, Tomsk State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 40–48, January, 1997.     

First principles study of pressure-induced magnetic transition in CrN

First principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of chromium nitride. The equilibrium geometries, the magnetic moment, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of CrN is NaCl structure in the FM state. A pressure-induced second order magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) at very high pressure of 0.5549 Mbar is predicted. Our results indicate that CrN can be used as a hydrogen storage material.     

Comparison of simulation methods for electronic structure calculations with experimental electron energy-loss spectra

The electronic structure of hexagonal GaN is studied using two simulation techniques in order to develop a method to interpret the fine-structure of an experimental nitrogen K-edge electron energy loss spectrum obtained using a scanning transmission electron microscope. The application of these simulation methods to the bulk spectrum is a necessary first step in developing a fundamental understanding of the effect of changes in the electronic structure on the properties of defects. It is found here that both of the techniques used, multiple scattering (MS) and density functional theory (DFT), produce excellent agreement with the experimental bulk spectrum. The MS method is limited in accuracy but efficient in time, while the DFT method is more accurate but time consuming. Through the combination of these methods, experimental energy loss spectra can be readily understood, and a means to unravel the complexities of the electronic structure can be determined.     

The equivalent potential of water molecules for electronic structure of lysine

In order to get more reliable electronic structures of proteins in aqueous solution, it is necessary to construct a potential of water molecules for protein’s electronic structure calculation. The lysine is a hydrophilic amino acid. It is positively charged (Lys+) in neutral water solution. The first-principles, all-electron, ab initio calcula-tions, based on the density functional theory, have been performed to construct such an equivalent potential of water molecules for lysine (Lys+). The process consists of three parts. First, the electronic structure of the cluster containing Lys+ and water molecules is calculated. By adjusting the positions of water molecules, the geometric structure of the cluster having minimum total energy is determined. Then, based on the structure, the electronic structure of Lys+ with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method. Finally, the electronic structure of Lys+ with the potential of dipoles is calculated. The dipoles are adjusted so that the electronic structure of Lys+ with the potential of dipoles is close to that of water molecules. Thus the equivalent potential of water molecules for the electronic structure of lysine is obtained. The major effect of water molecules on lysine’s electronic structure is raising the occupied eigenvalues about 0.5032 eV, and broadening energy gap 89%. The effect of water molecules on the electronic structure of lysine can be simulated by dipoles potential.     

The equivalent potential of water molecules for electronic structure of cysteine

In order to get more reliable electronic structure of protein in aqueous solution, it is necessary to construct a simple, easy-use equivalent potential of water molecules for protein's electronic structure calculation. The first-principles, all-electron, ab initio calculations have been performed to construct the equivalent potential of water molecules for the electronic structure of Cys. The process consists of three steps. First, the electronic structure of the cluster containing Cys and water molecules is calculated. Then, based on the structure, the electronic structure of Cys with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Cys with the potential of dipoles is calculated. The dipoles are adjusted so the electronic structure of Cys with the potential of dipoles is close to that of water molecules. The calculations show that the major effect of water molecules on Cys' electronic structure is lowering the occupied electronic states by about 0.032 Ry, and broadening energy gap by 16%. The effect of water molecules on the electronic structure of Cys can be simulated by dipoles potential.     

Simulation of the short-range order in disordered cubic titanium monoxide TiO1.0

A model of the atomic structure with the short-range order in the vacancy distribution for the disordered cubic phase of titanium monoxide TiO_1.0 has been proposed. The effect of the short-range order on the electronic structure and the stability of the compound has been studied by the supercell method within the DFT-GGA approximation with the use of pseudopotentials. It has been established that the appearance of the short-range order considerably decreases the total energy. The decrease in the energy is comparable with the energy gain during the ordering of the vacancies according to the type of monoclinic superstructure Ti₅O₅ to the long-range order parameter η = 0.7. It has been shown that the discrepancies between the theoretical and experimental electronic spectra of titanium monoxide can be explained by allowance for the short range order.     

Amorphous carbon

The properties of various types of amorphous carbon and hydrogenated amorphous carbon are reviewed with particular emphasis on the effect of atomic structure on the electronic structure. It is shown how the proportion of sp³ and sp² sites not only defines the short-range order but also a substantial medium-range order. Medium-range order is particularly important in amorphous carbon because it is the source of its optical gap, whereas short-range order is usually sufficient to guarantee a gap in other amorphous semiconductors. The review discusses the following properties: short-range order and the radial distribution function, the infrared and Raman spectra, mechanical strength, the electronic structure, photoemission spectra, optical properties, electron energy-loss spectra, core-level excitation spectra, electrical conductivity, electronic defects and the electronic doping of hydrogenated amorphous carbon.     

Electronic structure of phosphate glasses with a complex oxygen sublattice structure

Calculations of the electronic structure of phosphate glasses are performed in the MO LCAO x _α approximation discrete variation method. On the basis of an analysis of theoretical and experimental electronic spectra of the system BeO-P₂O₅ regularities are found in the formation of the valence band of alkaline-earth phosphate glasses with different types of anion sublattice. Data on the electronic structure are used to refine the models of short-range order; in particular, the possibility of oxygen in the threefold coordination state is confirmed. With the features of the spectrum of electronic states taken into account, localization of charge carriers, the nature of the optical transitions, and hole-transport phenomena are discussed. Fiz. Tverd. Tela (St. Petersburg) 39, 1366–1372 (August 1997)     

Electronic states in partially ordered magnetic metals

A method is proposed for calculating the electronic energy structure of magnetic materials with an arbitrary magnetic order. The method is used to calculate the electronic spectrum, density of states, and optical conductivity of Cr for the magnetic order parameter =1, 0.5, and 0.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 67–72, February, 1989.     

Ground state and excited state properties of ethylene isomers studied by a combined Feynman path integral-ab initio approach

Ground state and excited state properties of ethylene, C₂H₄, and several ethylene isomers have been studied by Feynman path integral Monte Carlo (PIMC) simulations. The PIMC treatment of the atomic nuclei has been combined with different electronic Hamiltonians in order to analyse the influence of the nuclear degrees of freedom on electronic quantities. Electronic expectation values at the minimum of the potential energy surface (PES) have been compared with PIMC based ensemble averaged values. Ensemble averaged quantities have been derived by Hamiltonians of the ab initio type and a tight-binding (TB) one-electron model. The combined influence of anharmonicities in the interatomic potential and the quantum fluctuations of the atomic nuclei lead to ensemble averaged bondlengths r _g which are significantly larger than the parameters r _e, at the minimum of the PES. The implications of this bond length elongation for the electronic properties of ethylene are discussed. The occupied canonical molecular orbitals (CMOs) of ethylene are destabilized under the influence of the nuclear degrees of freedom while virtual CMOs are stabilized. These shifts of one-electron energies suggest a comparison of electronic excitation energies at the minimum of the PES with PIMC based ensemble averages. The quantum fluctuations of the nuclei cause a strong redistribution in the intensities of electronic transitions. Transitions, which are dipole allowed in the planar D_2h geometry of ethylene, lose intensity under the influence of nuclear quantum effects, and vice versa for electronic excitations that are dipole forbidden under D_2h symmetry. This ‘vibrational borrowing’ is enhanced with decreasing atomic masses. The Feynman centroid density has been used to calculate the anharmonic vibrational wavenumbers of C₂H₄ and C₂D₄. The results of the present PIMC simulations have been employed to emphasize general problems of electronic structure calculations based on a single nuclear configuration (i.e. the configuration at the minimum of the PES).     

Magnetic fluctuations and itinerant ferromagnetism in two-dimensional systems with Van Hove singularities

A criterion for ferromagnetism in two-dimensional systems with the Fermi level near Van Hove singularities (VHSs) is analyzed. In the quasistatic approximation applied to a spin-fermion model, it is shown that the spectrum of spin excitations (paramagnons) is positively defined when the interaction I between the electronic and spin degrees of freedom is sufficiently large (I > I _c). The critical interaction I _c is much greater than its value determined from the Stoner criterion; hence, the latter criterion is not an adequate criterion for ferromagnetism in the presence of Van Hove singularities in the electronic spectrum. By combining the quasistatic approximation with the method of equations of motion, the electronic self-energy is obtained in the first order in the inverse number of spin components.     

阻挫三角反铁磁AgCrO2螺旋自旋序的第一性原理研究

基于密度泛函理论的广义梯度近似(GGA)和投影缀加波(PAW)方法,分别从共线和非共线磁性结构出发,研究了自旋阻挫三角反铁磁AgCrO₂的基态、磁性以及电子结构,从理论计算的角度给出了基态磁性结构.计算结果表明:AgCrO₂具有120°螺旋自旋序反铁磁基态,其自旋螺旋面平行于(110)面或(11^-0)面;由于Cr离子间的自旋几何阻挫,导致沿晶体的a,b和a+b方向上均形成了螺旋自旋转动角为120°的 关键词： 第一性原理 交换相互作用 阻挫 反铁磁