Metal-insulator transition and local-moment collapse in FeO under pressure

We employ a combination of the \emph{ab initio} band structure methods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a high-spin to low-spin transition within the B1 crystal structure of FeO upon compression of the lattice volume above 73~GPa. The spin-state transition is accompanied by an orbital-selective Mott metal-insulator transition (MIT). The lattice volume is found to collapse by about 8.5~\% at the MIT, implying a complex interplay between electronic and lattice degrees of freedom. Our results for the electronic structure and lattice properties are in overall good agreement with experimental data.Comment: 6 pages, 5 figure

Hilbert's 16th Problem for Quadratic Systems. New Methods Based on a Transformation to the Lienard Equation

Fractionally-quadratic transformations which reduce any two-dimensional quadratic system to the special Lienard equation are introduced. Existence criteria of cycles are obtained

Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties, orbital-dependent band renormalizations, and Fermi surface of the tetragonal phase of bulk FeS. We perform a direct structural optimization of the $P_4/nmm$ crystal structure of paramagnetic FeS, with respect to the lattice constant $a$ and the internal coordinate $z_\mathrm{S}$ of atom S. Our results show an anomalous sensitivity of the electronic structure and magnetic properties of FeS to fine details of its crystals structure. Upon expansion of the lattice volume, we observe a remarkable change of the electronic structure of FeS which is associated with a complete reconstruction of the Fermi surface topology (Lifshitz transition). This behavior is ascribed to a correlation-induced shift of the Van Hove singularity associated with the Fe $t_2$ orbitals at the $M$ point across the Fermi level. The Lifshitz phase transition is accompanied by a significant growth of local magnetic moments and emergence of strong orbital-selective correlations. It is seen as a pronounced anomaly (`kink') in the total energies upon expansion of the lattice, associated with a remarkable enhancement of compressibility. This behavior is accompanied by an orbital-dependent formation of local moments, a crossover from itinerant to localized orbital-selective moment behavior of the Fe $3d$ electrons. While exhibiting weak effective mass enhancement of the Fe $3d$ states $m^*/m \sim 1.3-1.4$, correlation effects reveal a strong impact on a position of the Van Hove singularity at the $M$ point, implying a complex interplay between electronic correlations and band structure effects in FeS

Skyrmion robustness in non-centrosymmetric magnets with axial symmetry: The role of anisotropy and tilted magnetic fields

We investigate the stability of N\'eel skyrmions against tilted magnetic fields, in polar magnets with uniaxial anisotropy ranging from easy-plane to easy-axis type. We construct the corresponding phase diagrams and investigate the internal structure of skewed skyrmions with displaced cores. We find that moderate easy-plane anisotropy increases the stability range of N\'eel skyrmions for fields along the symmetry axis, while moderate easy-axis anisotropy enhances their robustness against tilted magnetic fields. We stress that the direction, along which the skyrmion cores are shifted, depends on the symmetry of the underlying crystal lattice. The cores of N\'eel skyrmions, realized in polar magnets with C$_{nv}$ symmetry, are displaced either along or opposite to the off-axis (in-plane) component of the magnetic field depending on the rotation sense of the magnetization, dictated by the sign of the Dzyaloshinskii constant. The core shift of antiskyrmions, present in chiral magnets with D$_{2d}$ symmetry, depends on the in-plane orientation of the magnetic field and can be parallel, anti-parallel, or perpendicular to it. We argue that the role of anisotropy in magnets with axially symmetric crystal structure is different from that in cubic helimagnets. Our results can be applied to address recent experiments on polar magnets with C$_{3v}$ symmetry, GaV$_4$S$_8$ and GaV$_4$Se$_8$

Asymmetric isolated skyrmions in polar magnets with easy-plane anisotropy

We introduce a new class of isolated magnetic skyrmions emerging within tilted ferromagnetic phases of polar magnets with easy-plane anisotropy. The asymmetric magnetic structure of these skyrmions is associated with an intricate pattern of the energy density, which exhibits positive and negative asymptotics with respect to the surrounding state with a ferromagnetic moment tilted away from the polar axis. Correspondingly, the skyrmion-skyrmion interaction has an anisotropic character and can be either attractive or repulsive depending on the relative orientation of the skyrmion pair. We investigate the stability of these novel asymmetric skyrmions against the elliptical cone state and follow their transformation into axisymmetric skyrmions, when the tilted ferromagnetic moment of the host phase is reduced. Our theory gives clear directions for experimental studies of isolated asymmetric skyrmions and their clusters embedded in tilted ferromagnetic phases

Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3

We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical mean-field theory. The structural transformation associated with the metal-insulator transition is found to occur upon a slight expansion of the lattice volume by $\sim 1.5$ %, in agreement with experiment. Our results show that the structural change precedes the metal-insulator transition, implying a complex interplay between electronic and lattice degrees of freedom at the transition. Electronic correlations and full charge self-consistency are found to be crucial for a correct description of the properties of V$_2$O$_3$.Comment: 5 pages, 4 figure