Search results for "Density of state"

Defect-controlled hypersound propagation in hybrid superlattices

2013

We employ spontaneous Brillouin light scattering spectroscopy and detailed theoretical calculations to reveal and identify elastic excitations inside the band gap of hypersonic hybrid superlattices. Surface and cavity modes, their strength and anticrossing are unambiguously documented and fully controlled by layer thickness, elasticity, and sequence design. This new soft matter based superlattice platform allows facile engineering of the density of states and opens new pathways to tunable phoxonic crystals.

Characterization of defect density states in MoOx for c-Si solar cell applications

Layers of MoOx have been deposited by thermal evaporation followed by post-deposition annealing (PDA). The density of states (DOS) distributions of the MoOx films were extracted deconvoluting the absorption spectra, measured by a phothermal deflection spectroscopy setup, including the small polaron contribution. Results revealed a sub-band defect distribution centered 1.1 eV below the conduction band; the amplitude of this distribution was found to increase with PDA temperature and film thickness.

β-Relaxation and low-temperature specific heat in (KBr)1?x(KCN)x

1990

The specific heat in (KBr)1−x(KCN)x has been measured for concentrations 0.00≦x≦0.93 and for temperatures 2 K≦T≦50 K. In addition, the dipolar relaxation phenomena were studied using dielectric spectroscopy. The relaxation behaviour was parametrized assuming a Gaussian distribution of energy barriers and the mean activation energies, the distribution widths, and the attempt frequencies have been determined as a function of the CN− concentration. With these parameters the linear and the excess specific heat contributions were calculated and compared to the calorimetric results.

Effect of physical aging on the low-frequency vibrational density of states of a glassy polymer

2003

The effects of the physical aging on the vibrational density of states (VDOS) of a polymeric glass is studied. The VDOS of a poly(methyl methacrylate) glass at low-energy (<15 meV), was determined from inelastic neutron scattering at low-temperature for two different physical thermodynamical states. One sample was annealed during a long time at temperature lower than Tg, and another was quenched from a temperature higher than Tg. It was found that the VDOS around the boson peak, relatively to the one at higher energy, decreases with the annealing at lower temperature than Tg, i.e., with the physical aging.

Phase transitions in a single polymer chain: A micro-canonical analysis of Wang–Landau simulations

2008

Abstract We present simulation results for the phase behavior of a single chain for a flexible lattice polymer model using the Wang–Landau sampling idea. Using the micro-canonical density of states obtained with this method we will discuss the ability of an analysis in the micro-canonical ensemble to locate the coil-globule (continuous) and liquid–solid (first-order) transitions found for this problem using a canonical analysis.

Electronic and magnetic structure ofLa0.875Sr0.125MnO3calculated by means of hybrid density-functional theory

2007

We present the results of ab initio calculations on magnetic and electronic structures of La1�xSrxMnO3 at low doping, x =1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of densityfunctional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.

BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations

2021

Cobalt based perovskites have great potential for numerous applications. Contrary to a generally assumed hexagonal space group (SG P63/mmc) model as the ground state of BaCoO3 (BCO), our hybrid DFT calculations with B1WC density functional and the symmetry group–subgroup derived crystal structure model support the ground state of BCO to be indeed monoclinic, in agreement with recent experimental predictions [Chin et al., Phys. Rev. B, 2019, 100, 205139]. We found for the monoclinic BCO that the C-type anti-ferromagnetic low-spin (AFM LS) state (SG P2/c) is energetically only slightly more preferential at 0 K than the ferromagnetic (FM) LS state (SG C2/c). In turn, these monoclinic structure…

First-principles calculations on surface hydroxyl impurities in BaF2

2012

Abstract OH − impurities located near the (1 1 1) BaF 2 surface have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Twenty surface OH − configurations were studied, and the hydroxyls located on the first surface layer are the energetically most favorable configurations. For the (1 1 1) BaF 2 surface atomic layers, the surface hydroxyls lead to a remarkable XY -translation and a dilating effect in the Z -direction, overcoming the surface shrinking effect in the perfect slab. Bond population analysis shows that the surface effect strengthens the covalency of surface OH − impurities. The studies on band structures and density of states (…

Intrinsic spin-orbit interaction in diffusive normal wire Josephson weak links: Supercurrent and density of states

2015

We study the effect of the intrinsic (Rashba or Dresselhaus) spin-orbit interaction in superconductor--nanowire--superconductor (SNS) weak links in the presence of a spin-splitting field that can result either from an intrinsic exchange field or the Zeeman effect of an applied field. We solve the full non-linear Usadel equations numerically and analyze the resulting supercurrent through the weak link and the behavior of the density of states in the center of the wire. We point out how the presence of the spin-orbit interaction gives rise to a long-range spin triplet supercurrent, which remains finite even in the limit of very large exchange fields. In particular, we show how rotating the fi…

Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

2019

The authors thank Eugene Kotomin and V. Kuzovkov for fruitful discussions and valuable suggestions. A.I.P thanks A.Moskina for the technical assistance in preparation of the manuscript. A.I.P also gratefully acknowledges a project LZP-2018/1-0214 from the Latvian Council of Science for partial support.