Search results for "Coherent potential approximation"
showing 10 items of 10 documents
Electrical transport with temperature-induced spin disorder in NiMnSb
2019
Abstract We investigate theoretically the combined effect of phonons and magnons caused by finite temperatures on the electrical resistivity of nonstoichiometric half-Heusler NiMnSb alloy. The coherent potential approximation within the alloy analogy model is employed for an efficient treatment of chemical impurities, atomic displacements, and magnetic disorder. Spin fluctuations of local Mn moments are described by two models: (i) uncompensated disordered local moment approach and (ii) tilting of the moments. The calculated resistivity agrees with experimental data, the agreement is good up to 600 K. We show that a strong magnetic disorder leads to a violation of the Matthiessen’s rule for…
Iron-based Heusler compounds Fe2YZ: Comparison with theoretical predictions of the crystal structure and magnetic properties
2013
The present work reports on the new soft ferromagnetic Heusler phases Fe${}_{2}$NiGe, Fe${}_{2}$CuGa, and Fe${}_{2}$CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal Heusler structure. Together with the known phases Fe${}_{2}$CoGe and Fe${}_{2}$NiGa these materials have been synthesized and characterized by powder x-ray diffraction, ${}^{57}$Fe M\"ossbauer spectroscopy, superconducting quantum interference device, and energy-dispersive x-ray measurements. In particular M\"ossbauer spectroscopy was used to monitor the degree of local atomic order/disorder and to estimate magnetic moments at the Fe sites from the hyperfine fields. It is shown that in con…
Theory of heterogeneous viscoelasticity
2015
We review a new theory of viscoelasticity of a glass-forming viscous liquid near and below the glass transition. In our model we assume that each point in the material has a specific viscosity, which varies randomly in space according to a fluctuating activation free energy. We include a Maxwellian elastic term and assume that the corresponding shear modulus fluctuates as well with the same distribution as that of the activation barriers. The model is solved in coherent-potential approximation (CPA), for which a derivation is given. The theory predicts an Arrhenius-type temperature dependence of the viscosity in the vanishing-frequency limit, independent of the distribution of the activatio…
Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb
2012
The Heusler compound CoTiSb was synthesized and investigated theoretically and experimentally with respect to electronic structure and optical, mechanical, and vibrational properties. The optical properties were investigated in a wide spectral range from 10 meV to 6.5 eV and compared with ab initio calculations. The optical spectra confirm the semiconducting nature of CoTiSb, with a strong exciton absorption at 1.83 eV. The calculated phonon dispersion as well as elastic constants verify the mechanical stability of CoTiSb in the cubic $C{1}_{b}$ system. Furthermore, solid solution series of CoTi${}_{1\ensuremath{-}x}$${M}_{x}$Sb ($M=\text{Sc}$, V and $0\ensuremath{\leqslant}x\ensuremath{\le…
Temperature-dependent resistivity and anomalous Hall effect in NiMnSb from first principles
2019
We present implementation of the alloy analogy model within fully relativistic density-functional theory with the coherent potential approximation for a treatment of nonzero temperatures. We calculate contributions of phonons and magnetic and chemical disorder to the temperature-dependent resistivity, anomalous Hall conductivity (AHC), and spin-resolved conductivity in ferromagnetic half-Heusler NiMnSb. Our electrical transport calculations with combined scattering effects agree well with experimental literature for Ni-rich NiMnSb with 1--2% Ni impurities on Mn sublattice. The calculated AHC is dominated by the Fermi surface term in the Kubo-Bastin formula. Moreover, the AHC as a function o…
Band Tails in a Disordered System
1993
In crystalline solids electronic excitations have a band structure. Energy intervals, in which excitations occur, are separated by band gaps, where the density of electronic states vanishes. At the band edge the density-of-states (DOS) has power law singularities, so-called van Hove singularities.
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…
Electronic structure calculations in ordered and disordered solids with spiral magnetic order
2011
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the Korringa-Kohn-Rostoker Green's function formalism which allows, in combination with the coherent potential approximation alloy theory, dealing with chemically disordered materials. It is applied to the magnetic random alloys Fe${}_{x}$Ni${}_{1\ensuremath{-}x}$, Fe${}_{x}$Co${}_{1\ensuremath{-}x}$, and Fe${}_{x}$Mn${}_{1\ensuremath{-}x}$. For these systems the stability of their magnetic structure was analyzed. For Fe${}_{x}$Ni${}_{1\ensuremath{-}x}$ the spin stiffness for was determined as a function of concentration that was found in satisfying agreement w…
Model calculations for vibrational properties of disordered solids and the “boson peak”
1999
Abstract It is demonstrated that a disordered system of coupled classical harmonic oscillators with a continuous distribution of coupling parameters exhibits generally a low-frequency enhancement (“boson peak”) of the density of states, as compared with the Debye law. This phenomenon is most pronounced if the system is close to an instability. This is shown by means of a scalar model on a simple cubic lattice. The force constants are assumed to fluctuate from bond to bond according to a Gaussian distribution which is truncated at its lower end. The model is solved for the density of states and the one-phonon dynamic structure factor S(q, ω) by applying the two-site coherent potential approx…
Coherent potential approximation for diffusion and wave propagation in topologically disordered systems
2013
Using Gaussian integral transform techniques borrowed from functional-integral field theory and the replica trick we derive a version of the coherent-potential approximation (CPA) suited for describing ($i$) the diffusive (hopping) motion of classical particles in a random environment and ($ii$) the vibrational properties of materials with spatially fluctuating elastic coefficients in topologically disordered materials. The effective medium in the present version of the CPA is not a lattice but a homogeneous and isotropic medium, representing an amorphous material on a mesoscopic scale. The transition from a frequency-independent to a frequency-dependent diffusivity (conductivity) is shown …