Lattice dynamics of palladium in the presence of electronic correlations

We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results for ground state properties (equilibrium lattice parameter and bulk modulus) and the experimentally measured phonon spectra. We demonstrate that at temperatures $T \lesssim 20~K$ the phonon frequency in the vicinity of the Kohn anomaly, $\omega_{T1}({\bf q}_{K})$, strongly decreases. This is in contrast to DFT where this frequency remains essentially constant in the whole temperature range. Apparently correlation effects reduce the restoring force of the ionic displacements at low temperatures, leading to a mode softening.Comment: minor revision

Precursor phenomena at the magnetic ordering of the cubic helimagnet FeGe

We report on detailed magnetic measurements on the cubic helimagnet FeGe in external magnetic fields and temperatures near the onset of long-range magnetic order at $T_C= 278.2(3)$ K. Precursor phenomena display a complex succession of temperature-driven crossovers and phase transitions in the vicinity of $T_C$. The A-phase region, present below $T_C$ and fields $H<0.5$ kOe, is split in several pockets. Relying on a modified phenomenological theory for chiral magnets, the main part of the A-phase could indicate the existence of a $+\pi$ Skyrmion lattice, the adjacent A$_2$ pocket, however, appears to be related to helicoids propagating in directions perpendicular to the applied field.Comment: 5 pages, 4 figure

Scaling Study and Thermodynamic Properties of the cubic Helimagnet FeGe

The critical behavior of the cubic helimagnet FeGe was obtained from isothermal magnetization data in very close vicinity of the ordering temperature. A thorough and consistent scaling analysis of these data revealed the critical exponents $\beta=0.368$, $\gamma=1.382$, and $\delta=4.787$. The anomaly in the specific heat associated with the magnetic ordering can be well described by the critical exponent $\alpha=-0.133$. The values of these exponents corroborate that the magnetic phase transition in FeGe belongs to the isotropic 3D-Heisenberg universality class. The specific heat data are well described by ab initio phonon calculations and confirm the localized character of the magnetic moments.Comment: 10 pages, 8 figure

An Empirical Process Central Limit Theorem for Multidimensional Dependent Data

Let $(U_n(t))_{t\in\R^d}$ be the empirical process associated to an $\R^d$-valued stationary process $(X_i)_{i\ge 0}$. We give general conditions, which only involve processes $(f(X_i))_{i\ge 0}$ for a restricted class of functions $f$, under which weak convergence of $(U_n(t))_{t\in\R^d}$ can be proved. This is particularly useful when dealing with data arising from dynamical systems or functional of Markov chains. This result improves those of [DDV09] and [DD11], where the technique was first introduced, and provides new applications.Comment: to appear in Journal of Theoretical Probabilit

Discretization of variational regularization in Banach spaces

Consider a nonlinear ill-posed operator equation $F(u)=y$ where $F$ is defined on a Banach space $X$. In general, for solving this equation numerically, a finite dimensional approximation of $X$ and an approximation of $F$ are required. Moreover, in general the given data \yd of $y$ are noisy. In this paper we analyze finite dimensional variational regularization, which takes into account operator approximations and noisy data: We show (semi-)convergence of the regularized solution of the finite dimensional problems and establish convergence rates in terms of Bregman distances under appropriate sourcewise representation of a solution of the equation. The more involved case of regularization in nonseparable Banach spaces is discussed in detail. In particular we consider the space of finite total variation functions, the space of functions of finite bounded deformation, and the $L^\infty$--space

The quantum origins of skyrmions and half-skyrmions in Cu2OSeO3

The Skyrme-particle, the $skyrmion$, was introduced over half a century ago and used to construct field theories for dense nuclear matter. But with skyrmions being mathematical objects - special types of topological solitons - they can emerge in much broader contexts. Recently skyrmions were observed in helimagnets, forming nanoscale spin-textures that hold promise as information carriers. Extending over length-scales much larger than the inter-atomic spacing, these skyrmions behave as large, classical objects, yet deep inside they are of quantum origin. Penetrating into their microscopic roots requires a multi-scale approach, spanning the full quantum to classical domain. By exploiting a natural separation of exchange energy scales, we achieve this for the first time in the skyrmionic Mott insulator Cu$_2$OSeO$_3$. Atomistic ab initio calculations reveal that its magnetic building blocks are strongly fluctuating Cu$_4$ tetrahedra. These spawn a continuum theory with a skyrmionic texture that agrees well with reported experiments. It also brings to light a decay of skyrmions into half-skyrmions in a specific temperature and magnetic field range. The theoretical multiscale approach explains the strong renormalization of the local moments and predicts further fingerprints of the quantum origin of magnetic skyrmions that can be observed in Cu$_2$OSeO$_3$, like weakly dispersive high-energy excitations associated with the Cu$_4$ tetrahedra, a weak antiferromagnetic modulation of the primary ferrimagnetic order, and a fractionalized skyrmion phase.Comment: 5 pages, 3 figure

LDA+DMFT computation of the electronic spectrum of NiO

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within the local density approximation (LDA) is expressed in Wannier functions basis, with only the five anti-bonding bands with mainly Ni 3d character taken into account. Complementing it by local Coulomb interactions one arrives at a material-specific many-body Hamiltonian which is solved by DMFT together with quantum Monte-Carlo (QMC) simulations. The large insulating gap in NiO is found to be a result of the strong electronic correlations in the paramagnetic state. In the vicinity of the gap region, the shape of the electronic spectrum calculated in this way is in good agreement with the experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy results of Sawatzky and Allen. The value of the local magnetic moment computed in the paramagnetic phase (PM) agrees well with that measured in the antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the local magnetic moment in the PM phase are in accordance with the experimental finding that AFM long-range order has no significant influence on the electronic structure of NiO.Comment: 15 pages, 6 figures, 1 table; published versio

Algorithmic decidability of Engel's property for automaton groups

We consider decidability problems associated with Engel's identity ($[\cdots[[x,y],y],\dots,y]=1$ for a long enough commutator sequence) in groups generated by an automaton. We give a partial algorithm that decides, given $x,y$, whether an Engel identity is satisfied. It succeeds, importantly, in proving that Grigorchuk's $2$-group is not Engel. We consider next the problem of recognizing Engel elements, namely elements $y$ such that the map $x\mapsto[x,y]$ attracts to $\{1\}$. Although this problem seems intractable in general, we prove that it is decidable for Grigorchuk's group: Engel elements are precisely those of order at most $2$. Our computations were implemented using the package FR within the computer algebra system GAP

Full orbital calculation scheme for materials with strongly correlated electrons

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant partially filled bands. The Hamiltonian H^{WF} obtained in this way, with interaction parameters calculated by constrained LDA for the Wannier orbitals, is used as an ab initio setup of the correlation problem, which can then be solved by many-body techniques, e.g., dynamical mean-field theory (DMFT). In such calculations the self-energy operator \Sigma(e) is defined in WF basis which then can be converted back into the full-orbital Hilbert space to compute the full-orbital interacting Green function G(r,r',e). Using G(r,r',e) one can evaluate the charge density, modified by correlations, together with a new set of WFs, thus defining a fully self-consistent scheme. The Green function can also be used for the calculation of spectral, magnetic and electronic properties of the system. Here we report the results obtained with this method for SrVO3 and V2O3. Comparisons are made with previous results obtained by the LDA+DMFT approach where the LDA DOS was used as input, and with new bulk-sensitive experimental spectra.Comment: 36 pages, 14 figure

Charge ordering in the spinels AlV2_2O4_4 and LiV2_2O4_4

We develop a microscopic theory for the charge ordering (CO) transitions in the spinels AlV$_2$O$_4$ and LiV$_2$O$_4$ (under pressure). The high degeneracy of CO states is lifted by a coupling to the rhombohedral lattice deformations which favors transition to a CO state with inequivalent V(1) and V(2) sites forming Kagom\'e and trigonal planes respectively. We construct an extended Hubbard type model including a deformation potential which is treated in unrestricted Hartree Fock approximation and describes correctly the observed first-order CO transition. We also discuss the influence of associated orbital order. Furthermore we suggest that due to different band fillings AlV$_2$O$_4$ should remain metallic while LiV$_2$O$_4$ under pressure should become a semiconductor when charge disproportionation sets in