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M. van Schilfgaarde

Publications and source records attributed to M. van Schilfgaarde.

33 records · Page 2Linked to original sources
arXiv2010

Competition between antiferromagnetic instability and frustrations in Fe-Se

Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, with a large continuum of nearly degenerate states lying very close to the magnetic "striped" structure. The presence of non-collinearity also seems to be a generic feature of iron pnictides when the Fe moment is small. At small R_{Fe-Se} the system is itinerant: strong frustration give rise to excess of spin entropy, long ranged interactions create incommensurate orderings and strong biquadratic (or ring) couplings violate the applicability of Heisenberg model. There is a smooth transition to more localized behavior as R_{Fe-Se} increases: stable magnetic orbital order develops which favor long range AFM stripe ordering with strongly anisotropic in-plane exchange couplings. The stabilization of the stripe magnetic order is accompanied by the inversion of the exchange coupling.

cond-mat.mtrl-sci↗
arXiv2009

First-principles analysis of spin-disorder resistivity of Fe and Ni

Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models of thermal spin disorder are considered, including the mean-field approximation and the nearest-neighbor Heisenberg model. Spin-disorder resistivity is found to depend weakly on magnetic short-range order. If the local moments are kept frozen at their zero-temperature values, very good agreement with experiment is obtained for Fe, but for Ni the resistivity at elevated temperatures is significantly overestimated. Agreement with experiment for Fe is improved if the local moments are iterated to self-consistency. The overestimation of the resistivity for paramagnetic Ni is attributed to the reduction of the local moments down to 0.35 Bohr magnetons. Overall, the results suggest that low-energy spin fluctuations in Fe and Ni are better viewed as classical rotations of local moments rather than quantized spin fluctuations that would require an (S+1)/S correction.

cond-mat.mtrl-sci↗
arXiv2006

Optimally Designed Digitally-Doped Mn:GaAs

We use the ab initio local-density approximation (LDA) to study of exchange interactions and Tc of Ga1−xMnxAs grown in digitally doped structures. We analyze the crystallographic dependence of exchange interactions predicted by the LDA in terms of the Mn t2 and e levels, and explain the origin of the antiferromagnetic contribution to the total exchange interactions. We exploit this dependence and consider delta-doping in specific orientations where the antiferromagnetic interactions are minimized, to optimize Tc of the system. By including hole doping with the addition of Be in the GaAs host digitally doped Ga1−xMnxAs is predicted to be significantly above room temperature.

cond-mat.mtrl-sci↗
arXiv2006

Calculations of spin-disorder resistivity from first principles

Spin-disorder resistivity of Fe and Ni is studied using the noncollinear density functional theory. The Landauer conductance is averaged over random disorder configurations and fitted to Ohm's law. The distribution function is approximated by the mean-field theory. The dependence of spin-disorder resistivity on magnetization in Fe is found to be in excellent agreement with the results for the isotropic s-d model. In the fully disordered state, spin-disorder resistivity for Fe is close to experiment, while for fcc Ni it exceeds the experimental value by a factor of 2.3. This result indicates strong magnetic short-range order in Ni at the Curie temperature.

cond-mat.mtrl-sci↗
arXiv2006

Adequacy of Approximations in GW Theory

We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP levels on choice of basis sets, and differing approximations for dealing with core levels. In all GW calculations presented here, G and W are generated from the local-density approximation (LDA), which we denote as the \GLDA\WLDA approximation. To test its range of validity, the \GLDA\WLDA approximation is applied to a variety of materials systems. We show that for simple sp semiconductors, \GLDA\WLDA always underestimates bandgaps; however, better agreement with experiment is obtained when the self-energy is not renormalized, and we propose a justification for it. Some calculations for Si are compared to pseudopotential-based \GLDA\WLDA calculations, and some aspects of the suitability of pseudopotentials for GW calculations are discussed.

cond-mat.mtrl-sci↗
arXiv2006

Quasiparticle Self-Consistent GW Theory

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent GW approximation (QpscGW). It is based on a kind of self-consistent perturbation theory, where the self-consistency is constructed to minimize the perturbation. We apply it to selections from different classes of materials, including alkali metals, semiconductors, wide band gap insulators, transition metals, transition metal oxides, magnetic insulators, and rare earth compounds. Apart some mild exceptions, the properties are very well described, particularly in weakly correlated cases. Self-consistency dramatically improves agreement with experiment, and is sometimes essential. Discrepancies with experiment are systematic, and can be explained in terms of approximations made.

cond-mat.mtrl-sci↗
arXiv2005

Interface effects in spin-dependent tunneling

In the past few years the phenomenon of spin dependent tunneling (SDT) in magnetic tunnel junctions (MTJs) has aroused enormous interest and has developed into a vigorous field of research. The large tunneling magnetoresistance (TMR) observed in MTJs garnered much attention due to possible application in random access memories and magnetic field sensors. This led to a number of fundamental questions regarding the phenomenon of SDT. One such question is the role of interfaces in MTJs and their effect on the spin polarization of the tunneling current and TMR. In this paper we consider different models which suggest that the spin polarization is primarily determined by the electronic and atomic structure of the ferromagnet/insulator interfaces rather than by their bulk properties. First, we consider a simple tight-binding model which demonstrates that the existence of interface states and their contribution to the tunneling current depend on the degree of hybridization between the orbitals on metal and insulator atoms. The decisive role of the interfaces is further supported by studies of spin-dependent tunneling within realistic first-principles models of Co/vacuum/Al, Co/Al2O3/Co, Fe/MgO/Fe, and Co/SrTiO3/Co MTJs. We find that variations in the atomic potentials and bonding strength near the interfaces have a profound effect resulting in the formation of interface resonant states, which dramatically affect the spin polarization and TMR. The strong sensitivity of the tunneling spin polarization and TMR to the interface atomic and electronic structure dramatically expands the possibilities for engineering optimal MTJ properties for device applications.

cond-mat.mtrl-sci↗
arXiv2005

Optimizing Tc in the (Mn,Cr,Ga)As and (Mn,Ga)(As,P) Ternary Alloys

We explore two possible ways to enhance the critical temperature $T_c$ in the dilute magnetic semiconductor Mn$_{0.08}$Ga$_{0.92}$As. Within the context of the double-exchange and RKKY pictures, the ternary alloys Mn$_{x}$Cr$_{0.08-x}$Ga$_{0.92}$As and Mn$_{0.08}$Ga$_{0.92}$As$_y$P$_{1-y}$ might be expected to have $T_c$ higher than the pseudobinary Mn$_{0.08}$Ga$_{0.92}$As. To test whether the expectations from model pictures are confirmed, we employ linear response theory within the local-density approximation to search for theoretically higher critical temperatures in these ternary alloys. Our results show that neither co-doping Mn with Cr, nor alloying As with P improves $T_c$. Alloying with Cr is found to be deleterious to the $T_c$. Mn$_{0.08}$Ga$_{0.92}$As$_y$P$_{1-y}$ shows almost linear dependence of $T_c$ on $y$.

cond-mat.mtrl-sci↗
arXiv2004

Role of Disorder in Mn:GaAs, Cr:GaAs, and Cr:GaN

We present calculations of magnetic exchange interactions and critical temperature T_c in Mn:GaAs, Cr:GaAs and Cr:GaN. The local spin density approximation is combined with a linear-response technique to map the magnetic energy onto a Heisenberg hamiltonion, but no significant further approximations are made. Special quasi-random structures in large unit cells are used to accurately model the disorder. T_c is computed using both a spin-dynamics approach and the cluster variation method developed for the classical Heisenberg model. We show the following: (i) configurational disorder results in large dispersions in the pairwise exchange interactions; (ii) the disorder strongly reduces T_c; (iii) clustering in the magnetic atoms, whose tendency is predicted from total-energy considerations, further reduces T_c. Additionally the exchange interactions J(R) are found to decay exponentially with distance R^3 on average; and the mean-field approximation is found to be a very poor predictor of T_c, particularly when J(R) decays rapidly. Finally the effect of spin-orbit coupling on T_c is considered. With all these factors taken into account, T_c is reasonably predicted by the local spin-density approximation in MnGaAs without the need to invoke compensation by donor impurities.

cond-mat.mtrl-sci↗
arXiv2003

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

We demonstrate that the factorization of the tunneling transmission into the product of two surface transmission functions and a vacuum decay factor allows one to generalize Julliere's formula and explain the meaning of the ``tunneling density of states'' in some limiting cases. Using this factorization we calculate spin-dependent tunneling from clean and oxidized fcc Co surfaces through vacuum into Al using the principal-layer Green's function approach. We demonstrate that a monolayer of oxygen on the Co (111) surface creates a spin-filter effect due to the Co-O bonding which produces an additional tunneling barrier in the minority-spin channel. This changes the minority-spin dominated conductance for the clean Co surface into a majority spin dominated conductance for the oxidized Co surface.

cond-mat↗
arXiv2003

Spin lifetimes of electrons injected into GaAs and GaN

The spin relaxation time of electrons in GaAs and GaN are determined with a model that includes momentum scattering by phonons and ionized impurities, and spin scattering by the Elliot-Yafet, D'yakonov-Perel, and Bir-Aronov-Pikus mechanisms. Accurate bands generated using a long-range tight-binding Hamiltonian obtained from empirical pseudopotentials are used. The inferred temperature-dependence of the spin relaxation lifetime agrees well with measured values in GaAs. We further show that the spin lifetimes decrease rapidly with injected electrons energy and reach a local maximum at the longitudinal optical phonon energy. Our calculation predicts that electron spin lifetime in pure GaN is about 3 orders of magnitude longer than in GaAs at all temperatures, primarily as a result of the lower spin-orbit interaction and higher conduction band density of states.

cond-mat.mtrl-sci↗
arXiv2002

Synthesis, characterization and modeling of high quality ferromagnetic Cr-doped AlN thin films

We report a theoretical and experimental investigation of Cr-doped AlN. Density functional calculations predict that the isolated Cr t2 defect level in AlN is 1/3 full, falls approximately at midgap, and broadens into an impurity band for concentrations over 5%. Substitutional Al1-xCrxN random alloys with 0.05 <= x <= 0.15 are predicted to have Curie temperatures over 600 K. Experimentally, we have characterized and optimized the molecular beam epitaxy thin film growth process, and observed room temperature ferromagnetism with a coercive field, Hc, of 120 Oersted. The measured magnetic susceptibility indicates that over 33% of the Cr is magnetically active at room temperature and 40% at low temperature.

cond-mat.mtrl-sci↗
arXiv2001

Electronic Structure, Bonding and Optical Spectrum of MgB2

This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear spin-lattice relaxation rates, compare the theoretical and experimental estimates of the density of states at the Fermi level, and review the electron-phonon coupling calculations. The analysis of optical properties of MgB2 and AlB2 is also provided.

cond-mat.supr-con↗
arXiv2001

Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor

Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series of graphite - primitive graphite - primitive graphite-like boron - intercalated boron, shows that the band structure of MgB2 is graphite-like, with pi-bands falling deeper than in ordinary graphite. These bands possess a typically delocalized and metallic, as opposed to covalent, character. The in-plane sigma-bands retain their 2D covalent character, but exhibit a metallic hole-type conductivity. The coexistence of 2D covalent in-plane and 3D metallic-type interlayer conducting bands is a peculiar feature of MgB2. We analyze the 2D and 3D features of the band structure of MgB2 and related compounds, and their contributions to conductivity.

cond-mat↗