Search results for "density of state"
showing 10 items of 187 documents
Crystallographic, electronic structure and magnetic properties of the GdTAl; T=Co, Ni and Cu ternary compounds
2000
Abstract Single phase GdCoAl, GdCuAl and single crystal GdNiAl samples of good quality were synthesized. The electrical resistivity, magnetization and AC susceptibility as a function of temperature revealed in all these compounds a ferromagnetic ordering at 100, 83 and 60 K, respectively. A magnetic transition, probably to a non-colinear structure was observed in GdNiAl at 31 K as well as the presence of the third magnetic transition at 14 K, while in the GdCuAl compound an evidence of similar transition was found at 23 K. In GdNiAl a transition between two different crystallographic phases of ZrNiAl-type was observed at 220 K. The transition was accompanied by rapid jumps of crystal lattic…
Transitions of tethered chain molecules under tension
2014
An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent quality and surface attraction are reflected in equilibrium force-extension curves that can be measured in experiments. To investigate these effects theoretically, we study tethered chains under tension with Wang-Landau simulations of a bond-fluctuation lattice model. Applying our model to pulling experiments on biological molecules we obtain a good description of experimental data in the intermediate force range, where universal features dominate and finite…
First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions
2017
In this paper, we present a comprehensive theoretical study, based on density-functional theory calculations, and which focuses on the structural and electronic properties of silver vanadium oxide (AgVO3) in the monoclinic [Cm (β-AgVO3), C2/c (α-AgVO3), and Cc], orthorhombic (Amm2), and cubic (Pm3̅m) phases from 0–30 GPa. The structural and electronic properties, the stability of different phases, and the pressure-induced solid–solid phase transitions of AgVO3 have been previously studied. The effects of pressure on the band structures, energy–gap values, density of states, and vibrational frequencies are also studied. Numerical and analytical calculations are conducted to obtain the lattic…
Amorphous semiconductor-electrolyte junction
1987
Abstract The photoelectrochemical behaviour of amorphous anodic films on niobium (a-Nb 2 O 5 ) grown in a wide range of thicknesses (20 ⩽ d ox ⩽ 25 nm) is presented. The influence of the wavelength, light intensity and film thickness on the photocharacteristics of the a-Nb 2 O 5 /electrolyte junction is investigated. Expressions for the photocurrent curves under steady-state conditions are derived by assuming a variable efficiency of photocarrier generation and different distributions of the electrical potential inside the amorphous films. The influence of the light intensity on the photocharacteristics and the existence of a sub-band-gap photoresponse are explained by assuming a finite den…
Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO
2008
We present ab-initio calculations of excited-state properties within single-particle and two-particle approaches in comparison with corresponding experimental results. For the theoretical treatment of the electronic structure, we compute eigenvalues and eigenfunctions by using a spatially nonlocal exchange-correlation potential. From this starting point, quasiparticle energies within the fully frequency-dependent G(0)W(0) approximation are obtained. By solving the Bethe-Salpeter equation, we evaluate optical properties, including the electron-hole attraction and the local-field effects. The results are compared with experimental spectra from soft X-ray emission, as well as from X-ray photoe…
Fingerprints of spin-orbital polarons and of their disorder in the photoemission spectra of doped Mott insulators with orbital degeneracy
2017
We explore the effects of disordered charged defects on the electronic excitations observed in the photoemission spectra of doped transition metal oxides in the Mott insulating regime by the example of the $R_{1-x}$Ca$_x$VO$_3$ perovskites, where $R=$La,$\dots$,Lu. A fundamental characteristic of these vanadium $d^2$ compounds with partly filled $t_{2g}$ valence orbitals is the persistence of spin and orbital order up to high doping, in contrast to the loss of magnetic order in high-$T_c$ cuprates at low defect concentration. We demonstrate that the disordered electronic structure of doped Mott-Hubbard insulators can be obtained with high precision within the unrestricted Hartree-Fock appro…
Harmonic Vibrational Excitations in Disordered Solids and the "Boson Peak"
1998
We consider a system of coupled classical harmonic oscillators with spatially fluctuating nearest-neighbor force constants on a simple cubic lattice. The model is solved both by numerically diagonalizing the Hamiltonian and by applying the single-bond coherent potential approximation. The results for the density of states $g(\omega)$ are in excellent agreement with each other. As the degree of disorder is increased the system becomes unstable due to the presence of negative force constants. If the system is near the borderline of stability a low-frequency peak appears in the reduced density of states $g(\omega)/\omega^2$ as a precursor of the instability. We argue that this peak is the anal…
Coulomb interaction in disordered metals and HTSC
2001
Abstract We consider underdoped or overdoped cuprates as disordered conductors. The diffusion coefficient D can be as low as 10 −5 m 2 s −1 . Under these conditions Coulomb interaction between electrons must be taken into account. The main effect is to open a dip in the density of state near the Fermi level. We show that this model explains most of the observed features of the so-called “pseudogap” in the normal state including its value, anisotropy and variation with doping. Such a model applied to disordered metals explains the dips observed in conductance measurements.
Low-energy excitations from interacting tunneling units in the mean-field approximation
1991
Abstract The low-energy excitation spectrum of dilute concentrations of interacting tunneling quadrupoles randomly distributed in a non-polar medium was studied in the mean-field approximation. In particular the case of six-orientational tunneling quadrupoles (TQs) with a r−3 (elastic) interaction was considered. Because of the random position of the TQs, the internal field in a random variable and for relatively low concentrations has a Lorenzian probability distribution. The low-energy density of states is a constant and the low-energy excitations arise from the large internal fields, i.e. strongly interacting tunneling quadrupoles. The low-energy excitations were compared with those obta…
Tailoring the electronic structure of half-metallic Heusler alloys
2009
We investigated element-specific magnetic moments and the spin-resolved unoccupied density of states (DOS) of polycrystalline ${\text{Co}}_{2}\text{Ti}Z$ $(Z=\text{Si},\text{ }\text{Ge},\text{ }\text{Sn},\text{ }\text{Sb})$, ${\text{Co}}_{2}{\text{Mn}}_{x}{\text{Ti}}_{1\ensuremath{-}x}\text{Si}$ and ${\text{Co}}_{2}{\text{MnGa}}_{1\ensuremath{-}x}{\text{Ge}}_{x}$ Heusler alloys using circular dichroism in x-ray absorption spectroscopy (XMCD). We find a small $(l0.03{\ensuremath{\mu}}_{B})$ Ti moment oriented antiparallel and a large $(g3{\ensuremath{\mu}}_{B})$ Mn moment oriented parallel to the Co moment of approximately $1{\ensuremath{\mu}}_{B}$ per atom in the investigated compounds. Orb…