First-principles Theory of Nonlocal Screening in Graphene

Using the quasiparticle self-consistent GW (QSGW) and local-density (LD) approximations, we calculate the q-dependent static dielectric function, and derive an effective 2D dielectric function corresponding to screening of point charges. In the q-to-0 limit, the 2D function is found to scale approximately as the square root of the macroscopic dielectric function. Its value is ~4, a factor approximately 1.5 larger than predictions of Dirac model. Both kinds of dielectric functions depend strongly on q, in contrast with the Dirac model. The QSGW approximation is shown to describe QP levels very well, with small systematic errors analogous to bulk sp semiconductors. Local-field effects are rather more important in graphene than in bulk semiconductors.Comment: 9 pages, 2 figure

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 $y$.Comment: 10 pages, 5 figure

Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses

We apply the quasi-particle self-consistent GW (QSGW) approximation to some of the iron pnictide and chalcogenide superconductors. We compute Fermi surfaces and density of states, and find excellent agreement with experiment, substantially improving over standard band-structure methods. Analyzing the QSGW self-energy we discuss non-local and dynamic contributions to effective masses. We present evidence that the two contributions are mostly separable, since the quasi-particle weight is found to be essentially independent of momentum. The main effect of non locality is captured by the static but non-local QSGW effective potential. Moreover, these non-local self-energy corrections, absent in e.g. dynamical mean field theory (DMFT), can be relatively large. We show, on the other hand, that QSGW only partially accounts for dynamic renormalizations at low energies. These findings suggest that QSGW combined with DMFT will capture most of the many-body physics in the iron pnictides and chalcogenides.Comment: 4+ pages, 3 figure

First-principles calculation of spin-orbit torque in a Co/Pt bilayer

The angular dependence of spin-orbit torque in a disordered Co/Pt bilayer is calculated using a first-principles non-equilibrium Green's function formalism with an explicit supercell averaging over Anderson disorder. In addition to the usual dampinglike and fieldlike terms, the odd torque contains a sizeable planar Hall-like term $(\mathbf{m\cdot E})\mathbf{m}\times(\mathbf{z}\times\mathbf{m})$ whose contribution to current-induced damping is consistent with experimental observations. The dampinglike and planar Hall-like torquances depend weakly on disorder strength, while the fieldlike torquance declines with increasing disorder. The torques that contribute to damping are almost entirely due to spin-orbit coupling on the Pt atoms, but the fieldlike torque does not require it.Comment: 11 pages, 5 figure

Theory of spin loss at metallic interfaces

Interfacial spin-flip scattering plays an important role in magnetoelectronic devices. Spin loss at metallic interfaces is usually quantified by matching the magnetoresistance data for multilayers to the Valet-Fert model, while treating each interface as a fictitious bulk layer whose thickness is $\delta$ times the spin-diffusion length. By employing the properly generalized circuit theory and the scattering matrix approaches, we derive the relation of the parameter $\delta$ to the spin-flip transmission and reflection probabilities at an individual interface. It is found that $\delta$ is proportional to the square root of the probability of spin-flip scattering. We calculate the spin-flip transmission probability for flat and rough Cu/Pd interfaces using the Landauer-B\"uttiker method based on the first-principles electronic structure and find $\delta$ in reasonable agreement with experiment.Comment: 5 pages + supplementary material, 3 figures, version accepted in Phys. Rev. Let

Ab initio transport calculations: from normal to superconducting current

Applying the Bogoliubov-de Gennes equations with density-functional theory, it is possible to formulate first-principles description of current-phase relationships in superconducting/normal (magnetic)/superconducting trilayers. Such structures are the basis for the superconducting analog of Magnetoresistive random access memory devices (JMRAM). In a recent paper [1] we presented results from the first attempt to formulate such a theory, applied to the Nb/Ni/Nb trilayers. In the present work we provide computational details, explaining how to construct key ingredient (scattering matrices $S_N$) in a framework of linear muffin-tin orbitals (LMTO).Comment: Proceeding for the Spintronics XVI - SPIE 2023 conferenc

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.Comment: 12 pages, 3 figure

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.Comment: 10 pages, 3 figure