Showing papers on "Coherent potential approximation published in 2021"

Electronic properties of semiconducting Zn ( Si , Ge , Sn ) N 2 alloys

Abstract: We report on results of first-principles electronic structure calculations on disordered $\mathrm{Zn}(\mathrm{Si},\mathrm{Ge},\mathrm{Sn}){\mathrm{N}}_{2}$ alloys These calculations on substitutional disordered alloys are carried out using the Korringa-Kohn-Rostoker Green function (KKR-GF) method in combination with the coherent potential approximation (CPA) alloy theory The band gaps and effective masses as well as the disorder-induced finite lifetime of electronic states at the conduction band minimum and valence band maximum are evaluated by analyzing the Bloch spectral functions Relativistic effects are found to have a small impact and in particular the influence of the spin-orbit coupling is negligible The alloys with low Si content show band gaps and effective masses which change almost linearly with the composition Their relatively small effective mass and long lifetime indicate a high charge carrier mobility

Interstitial disorder in iron-based superconductor: A first-principles study

Abstract: FeSe in bulk, film or layer form as well as its alloys have shown many intriguing magnetic and superconducting properties. In this paper, we examine the role of interstitial disorder in changing the various electronic, magnetic and superconducting properties of FeSe using ab-initio method. We have studied the electronic properties of FeSe doped interstitially with the transition metal (TM) impurities, Fe(TM) x Se (where TM ≡ V, Mn, Co, Ni, and x = 0.0, 0.01, 0.04 and 0.10). Our results, analyzed in terms of density of states (DOS), band structure, Fermi surface (FS), and local and total magnetic moments, show that the excess of the transition-metal atoms substantially modify the Fermi surface of FeSe. We have also estimated the value of the electron-phonon mass enhancement factor, the Hopfield parameter and the superconducting transition temperature for these alloys.

An investigation of high entropy alloy conductivity using first-principles calculations

Abstract: The Kubo-Greenwood equation, in combination with the first-principles Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al$_x$CoCrFeNi as a function of $x$. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV$_x$W. The calculated resistivity trends are also explained using theoretical arguments.

Fluorite-type phase of TiO 2 (co)-doped with (Co, Nb and Ru): first-principles calculations

Abstract: In this work, the effect of cobalt, niobium and ruthenium, as single and double impurities, on the structural, magnetic and electronic properties of titanium dioxide ( $${\mathrm{TiO}}_{2}$$ ) is investigated on the basis of the Korringa Kohn Rostoker (KKR) method in combination with the coherent potential approximation (CPA). The exchange-correlation term is addressed within the generalized gradient approximation (GGA). The densities of states demonstrate a clear development of half-metallic (HM) behaviour with high spin polarization at the Fermi level (up to 100%) for the case of doping with cobalt. Furthermore, co-doping (Nb, Ru) increases the Curie temperature of $${\mathrm{TiO}}_{2}$$ to the maximum values of 542 and 440 K reached for Nb and Ru co-doped $${\mathrm{TiCoO}}_{2}$$ , respectively. In these compounds, the super-exchange and double-exchange interaction mechanisms explain the stability of ferromagnetic (FM) and anti-ferromagnetic (AFM) orders. Our findings confirm that these new materials have an enhanced potential for spintronic devices.

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

Abstract: The behavior of magnetic materials can be simulated at the macroscale using the micromagnetic model whose key parameters, such as exchange stiffness constants and magnetic anisotropies, can be derived from first-principles electronic structure calculations. In this work we employed the Korringa-Kohn-Rostoker (KKR) Green's function method with the coherent potential approximation (CPA) to investigate the dependence of the spin-wave stiffness on the Si concentration for the three magnetic phases of FeSi, namely A2, B2, and $\mathrm{D}{0}_{3}$. Based on the structural, magnetic, and electronic structure analysis using the KKR-CPA methodology, the changes in the spin-wave stiffness caused by the addition of Si are primarily governed by the variations in the electronic structure.

Many-impurity scattering on the surface of a topological insulator

Abstract: We theoretically address the impact of a random distribution of non-magnetic impurities on the electron states formed at the surface of a topological insulator. The interaction of electrons with the impurities is accounted for by a separable pseudo-potential method that allows us to obtain closed expressions for the density of states. Spectral properties of surface states are assessed by means of the Green’s function averaged over disorder realisations. For comparison purposes, the configurationally averaged Green’s function is calculated by means of two different self-consistent methods, namely the self-consistent Born approximation (SCBA) and the coherent potential approximation (CPA). The latter is often regarded as the best single-site theory for the study of the spectral properties of disordered systems. However, although a large number of works employ the SCBA for the analysis of many-impurity scattering on the surface of a topological insulator, CPA studies of the same problem are scarce in the literature. In this work, we find that the SCBA overestimates the impact of the random distribution of impurities on the spectral properties of surface states compared to the CPA predictions. The difference is more pronounced when increasing the magnitude of the disorder.

An investigation of high entropy alloy conductivity using first-principles calculations

Abstract: The Kubo–Greenwood equation, in combination with the first-principles Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy AlxCoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaVxW. The calculated resistivity trends are also explained using theoretical arguments.

Spin waves in alloys at finite temperatures: Application to the FeCo magnonic crystal

Abstract: We study theoretically the influence of temperature and disorder on the spin-wave spectrum of the magnonic crystal ${\mathrm{Fe}}_{1\ensuremath{-}c}{\mathrm{Co}}_{c}$. Our formalism is based on the analysis of a Heisenberg Hamiltonian by means of the wave vector and frequency-dependent transverse magnetic susceptibility. The exchange integrals entering the model are obtained from the ab initio magnetic force theorem. The coherent potential approximation is employed to treat the disorder and random phase approximation in order to account for the softening of the magnon spectrum at finite temperatures. The alloy turns out to exhibit many advantageous properties for spintronic applications. Apart from a high Curie temperature, its magnonic band gap remains stable at elevated temperatures and is largely unaffected by the disorder. We pay particular attention to the attenuation of magnons introduced by the alloying. The damping turns out to be a nonmonotonic function of the impurity concentration due to the nontrivial evolution of the value of exchange integrals with the Co concentration. The disorder-induced damping of magnons is estimated to be much smaller than their Landau damping.

Origin of large magnetostriction in palladium cobalt and palladium nickel alloys: Strong pseudo-dipole interactions between palladium–cobalt and palladium–nickel atomic pairs

Abstract: The origin of the large magnetostriction in palladium cobalt and palladium nickel alloys was investigated. Density functional theory calculations based on the Korringa–Kohn–Rostoker Green function method with the coherent potential approximation revealed that alloying with palladium results in increased magnetization of cobalt and nickel atoms. Also, anomalous magnetization of palladium atoms occurs simultaneously. Employing calculated spin and orbital angular momenta of the atoms, magnetostriction was discussed based on the two-spin model for disordered alloys. Under the assumption that the pseudo-dipole interaction is proportional to the orbital and total angular momenta, the experimental magnetostriction curves can be reproduced. The estimated contributions of each atomic pair to magnetostriction revealed that the large magnetostriction at the palladium-rich side originates from the strong pseudo-dipole interactions between 4d and 3d transition metal atoms, namely, palladium–cobalt and palladium–nickel atomic pairs.

Eigenmodes of a disordered FeCo magnonic crystal at finite temperatures

Abstract: In this report we present a systematic study of the magnonic modes in the disordered Fe0.5Co0.5alloy based on the Heisenberg Hamiltonian using two complementary approaches. In order to account for substitutional disorder, on the one hand we directly average the transverse magnetic susceptibility in real space over different disorder configurations and on the other hand we use the coherent potential approximation (CPA). While the method of direct averaging is numerically exact, it is computationally expensive and limited by the maximal size of the supercell which can be simulated on a computer. On the contrary the CPA does not suffer from this drawback and yields a cheap numerical scheme. Therefore, we additionally compare the results of these two approaches and show that the CPA gives very good results for most of the magnetic properties considered in this report, including the magnon energies and the spatial shape of the eigenmodes. However, it turns out that while reproducing the general trend, the CPA systematically underestimates the disorder induced damping of the magnons. This provides evidence that the physics of impurity scattering in this system is governed by non-local effects missing in the CPA. Finally, we study the real space eigenmodes of the system, including their spatial shapes, and analyze their temperature dependence within the random phase approximation.

First-principles investigation of Nd(Fe,M)12 (M = K--Br) and Nd(Fe,Cr,Co,Ni,Ge,As)12: Possible enhancers of Curie temperature for NdFe12 magnetic compounds

Abstract: We investigate the effects of various dopants (M = K--Br) on the Curie temperature of the magnetic compound NdFe12 through first-principles calculations. Analysis by the Korringa--Kohn--Rostoker method with the coherent potential approximation reveals that doping the Fe sites with optimal concentrations of Ge and As is a promising strategy for increasing the Curie temperature. To search over a wider space, we also perform Bayesian optimization. Out of over 180,000 candidate compositions, co-doped systems with Co, Ge, and As are found to have the highest Curie temperatures.

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

Abstract: In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−x Nix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

Full counting statistics of phonon transport in disordered systems

Abstract: The coherent potential approximation (CPA) within full counting statistics (FCS) formalism is shown to be a suitable method to investigate average electric conductance, shot noise as well as higher order cumulants in disordered systems. We develop a similar FCS-CPA formalism for phonon transport through disordered systems. As a byproduct, we derive relations among coefficients of different phonon current cumulants. We apply the FCS-CPA method to investigate phonon transport properties of graphene systems in the presence of disorders. For binary disorders as well as Anderson disorders, we calculate up to the 8-th phonon transmission moments and demonstrate that the numerical results of the FCS-CPA method agree very well with that of the brute force method. The benchmark shows that the FCS-CPA method achieves 20 times more speedup ratio. Collective features of phonon current cumulants are also revealed.

Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon

Abstract: We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and disorder, modeled using the coherent potential approximation and the typical medium mean-field theory. For all studied concentrations an extended metallic state with a strongly depleted density of states at the Fermi level is obtained. The self-energy is characteristic of Fermi liquids and for certain temperatures reveals the existence of coherent quasiparticles.

Eigenmodes of a disordered FeCo magnonic crystal at finite temperatures

Abstract: In this report we present a systematic study of the magnonic modes in the disordered Fe$_{0.5}$Co$_{0.5}$ alloy based on the Heisenberg Hamiltonian using two complementary approaches. In order to account for substitutional disorder, on the one hand we directly average the transverse magnetic susceptibility in real space over different disorder configurations and on the other hand we use the coherent potential approximation (CPA). While the method of direct averaging is numerically exact, it is computationally expensive and limited by the maximal size of the supercell which can be simulated on a computer. On the contrary the CPA does not suffer from this drawback and yields a cheap numerical scheme. Therefore, we additionally compare the results of these two approaches and show that the CPA gives very good results for most of the magnetic properties, including the magnon energies and the spatial shape of the eigenmodes. However, it turns out that while reproducing the general trend, the CPA systematically underestimates the disorder induced damping of the magnons. This provides evidence that the physics of impurity scattering in this system is governed by non-local effects missing in the CPA. Finally, we study the real space eigenmodes of the system, including their spatial shapes, and analyze their temperature dependence within the random phase approximation.

Dynamical Mean-Field Theory of Disordered Electrons: Coherent Potential Approximation and Beyond

Abstract: I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body systems by using many-body Green functions. The many-body approach is used to derive the coherent-potential approximation and to show how it fits into the dynamical mean-field theory. The generating functional of the coherent-potential approximation is obtained in an analytic form from the limit to infinite dimensions of the general many-body description of non-interacting electrons in random lattices. The analytic generating functional of the mean-field description of random systems is extended to the Falicov-Kimball model with thermally equilibrated scattering lattice potential. The many-body Green functions are then used to calculate transport properties. The electrical conductivity of the coherent-potential approximation is derived from the two-particle Green function calculated in infinite spatial dimensions. Finally, a perturbation theory for the vertex corrections to the mean-field conductivity is introduced. In particular, it is shown how to make the expansion beyond the local approximations conserving.

Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon.

Abstract: We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and disorder, modeled using the coherent potential approximation and the typical medium mean-field theory. For all studied concentrations an extended metallic state with a strongly depleted density of states at the Fermi level is obtained. The self-energy is characteristic to Fermi-liquids and for certain temperatures reveals the existence of coherent quasi-particles.

The effect of Ni doping on the electronic structure and superconductivity in the noncentrosymmetric ThCoC2.

Abstract: ThCoC$_2$ is a non-BCS, noncentrosymmetric superconductor with $T_c \simeq 2.5$~K, in which pairing mechanism was suggested to be either spin fluctuations or the electron-phonon coupling. Earlier experimental work revealed that $T_c$ can be greatly enhanced upon Ni doping in ThCo$_{1-x}$Ni$_x$C$_2$, up to 12~K for $x = 0.4$. In this work, using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA), the evolution of the electronic structure upon Ni doping was studied and the increase of the density of states at the Fermi level was found. The electron-phonon coupling constant $\lambda$ was calculated using the rigid muffin tin approximation (RMTA) and the increase in $\lambda(x)$ was found. This indirectly confirms the electron-phonon coupling scenario as the trend in $\lambda(x)$ is in qualitative agreement with the experiment when the electron-phonon pairing is assumed.

Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys

Abstract: We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the applied first-principles electric structure code. To verify the performance of this CPA implementation within the Wannier representation, we examine the Bloch spectral function, the density of states (DOS), and the magnetic moment in Fe-based transition-metal alloys Fe-X (X = V, Co, Ni, and Cu), and compare the results with those of the well-established CPA implementation based on the KKR Green's function method. The Wannier-CPA and the KKR-CPA lead to results very close to each other. The presented Wannier-CPA method has a wide potential applicability to other physical quantities and large compound systems because of its low computational effort required.