arXiv subjects

R. Weht

Publications and source records attributed to R. Weht.

13 recordsLinked to original sources

arXiv2026

Topological flat bands emerging at the inversion of stacking order in rhombohedral graphite

Motivated by the indications of high-Tc superconductivity in natural graphite enriched in the rhombohedral phase, we study the band structure of several stacking configurations that combine two of the three graphite structures as well as modifications of the rhombohedral sequence (from ABCABC... to CBACBA...), using first-principles calculations. We focus in particular on the possible emergence of flat bands near the Fermi level. When the two different rhombohedral orderings are combined, flat bands of topological origin emerge at the interface between the two domains, near the K and K' points of the Brillouin zone. Mapping a simple tight-binding model of a rhombohedral slab along the direction perpendicular to the graphene layers onto a Su-Schrieffer-Heeger chain provides a transparent understanding of the underlying physics.

cond-mat.mes-hall↗

arXiv2020

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. Firstly observed on SrTiO$_3$(001), it was then found in other compounds as diverse as anatase TiO$_2$, KTaO$_3$, BaTiO$_3$, ZnO, and also on different surfaces of SrTiO$_3$ (or other oxides) with different symmetries. The spatial extension of the wave function of this electronic state is of only a few atomic layers. Experiments indicate its existence is related to the presence of oxygen vacancies induced at or near the surface of the oxide. In this article we present a simplified model aimed at describing the effect of its small spatial extension on measurements of its 3D electronic structure by angular resolved photoemission spectroscopy (ARPES). For the sake of clarity, we base our discussion on a simple tight binding scheme plus a confining potential that is assumed to be induced by the oxygen vacancies. Our model parameters are, nevertheless, obtained from density functional calculations. With this methodology we can explain from a very simple concept of selective interference the "wobbling", i.e., the photoemission intensity modulation and/or apparent dispersion of the Fermi surface and spectra along the out-of-plane ($k_z$) direction, and the "mixed 2D/3D" characteristics observed in some experiments. We conclude that the critical model parameters for such an effect are the relative strength of the electronic hopping of each band and the height/width aspect ratio of the surface confining potential. By considering recent photoemission measurements under the light of our findings, we can get relevant information on the electronic wave functions and of the nature of the confining potential.

cond-mat.str-el↗

arXiv2014

First-Order Insulator-to-Metal Mott Transition in the Paramagnetic 3D System GaTa4Se8

The nature of the Mott transition in the absence of any symmetry braking remains a matter of debate. We study the correlation-driven insulator-to-metal transition in the prototypical 3D Mott system GaTa4Se8, as a function of temperature and applied pressure. We report novel experiments on single crystals, which demonstrate that the transition is of first order and follows from the coexistence of two states, one insulating and one metallic, that we toggle with a small bias current. We provide support for our findings by contrasting the experimental data with calculations that combine local density approximation with dynamical mean-field theory, which are in very good agreement.

cond-mat.str-el↗

arXiv2014

Localised Wannier orbital basis for the Mott insulators GaV4S8 and GaTa4Se8

We study the electronic properties of GaV4S8 (GVS) and GaTaSe8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground state show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their bandstructures, calculated with Density Functional Theory methods, we compute an effective tight binding Hamiltonian in a localised Wannier basis set, for each one of the two compounds. The localised orbitals provide a very accurate representation of the bandstructure, with hopping amplitudes that rapidly decrease with distance. We estimate the super-exchange interactions and show that the Coulomb repulsion with the Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic Dynamical Mean Field Theory studies of strong correlation effects in this family compounds.

cond-mat.str-el↗

arXiv2011

Direct observation of the influence of the As-Fe-As angle on the Tc of superconducting SmFeAsO$_{1-x}$F$_{x}$

The electrical resistivity, crystalline structure and electronic properties calculated from the experimentally measured atomic positions of the compound SmFeAsO$_{0.81}$F$_{0.19}$ have been studied up to pressures ~20GPa. The correlation between the pressure dependence of the superconducting transition temperature (Tc) and crystallographic parameters on the same sample shows clearly that a regular FeAs$_{4}$ tetrahedron maximizes Tc, through optimization of carrier transfer to the FeAs planes as indicated by the evolution of the electronic band structures.

cond-mat.supr-con↗

arXiv2010

Unveiling a two-dimensional electron gas with universal subbands at the surface of SrTiO3

Similar to silicon that is the basis of conventional electronics, strontium titanate (SrTiO3) is the bedrock of the emerging field of oxide electronics. SrTiO3 is the preferred template to create exotic two-dimensional (2D) phases of electron matter at oxide interfaces, exhibiting metal-insulator transitions, superconductivity, or large negative magnetoresistance. However, the physical nature of the electronic structure underlying these 2D electron gases (2DEGs) remains elusive, although its determination is crucial to understand their remarkable properties. Here we show, using angle-resolved photoemission spectroscopy (ARPES), that there is a highly metallic universal 2DEG at the vacuum-cleaved surface of SrTiO3, independent of bulk carrier densities over more than seven decades, including the undoped insulating material. This 2DEG is confined within a region of ~5 unit cells with a sheet carrier density of ~0.35 electrons per a^2 (a is the cubic lattice parameter). We unveil a remarkable electronic structure consisting on multiple subbands of heavy and light electrons. The similarity of this 2DEG with those reported in SrTiO3-based heterostructures and field-effect transistors suggests that different forms of electron confinement at the surface of SrTiO3 lead to essentially the same 2DEG. Our discovery provides a model system for the study of the electronic structure of 2DEGs in SrTiO3-based devices, and a novel route to generate 2DEGs at surfaces of transition-metal oxides.

cond-mat.mtrl-sci↗

arXiv2010

Mechanism for bipolar resistive switching in transition metal oxides

We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical study of the model predicts that strong electric fields develop in the highly resistive dielectric-electrode interfaces, leading to a spatially inhomogeneous oxygen vacancies distribution and a concomitant resistive switching effect. The theoretical results qualitatively reproduce non-trivial resistance hysteresis experiments that we also report, providing key validation to our model.

cond-mat.mtrl-sci↗

arXiv2003

Structural Aspects of Magnetic Coupling in CaCu3Mn4O12 and CaCu3Ti4O12

Two perovskite-derived materials, CaCu3Mn4O12 and CaCu3Ti4O12, have drawn much recent interest due to their magnetoresistive, dielectric, and magnetoelectronic characteristics. Here we present initial theoretical insights into each of these points, based on first principles, density functional based calculations. Our results predict CCMO to have a spin-asymmetric energy gap, which leads to distinct temperature- and magnetic field-dependent changes in properties, and helps to account for its observed negative magnetoresistivity. We have studied CCTO primarily to gain insight into the exchange coupling in both these compounds, where the conventional superexchange coupling vanishes by symmetry for both nearest and next nearest Cu-Cu neighbors, a consequence of the structure. In CCTO, it is necessary to go to 5th Cu-Cu neighbors to obtain a (superexchange) coupling that can provide the coupling necessary to give three dimensional order. Non-superexchange mechanisms may be necessary to describe the magnetic coupling in this structural class.

cond-mat.mtrl-sci↗

arXiv2001

Superconductivity Near Ferromagnetism in MgCNi3

An unusual quasi-two-dimensional heavy band mass van Hove singularity (vHs) lies very near the Fermi energy in MgCNi3, recently reported to superconduct at 8.5 K. This compound is strongly exchange enhanced and is unstable to ferromagnetism upon hole doping with 12% Mg --> Na or Li. The 1/4-depleted fcc (frustrated) Ni sublattice and lack of Fermi surface nesting argues against competing antiferromagnetic and charge density wave instabilities. We identify an essentially infinite mass along the M-Gamma line, leading to quasi-two-dimensionality of this vHs may promote unconventional p-wave pairing that could coexist with superconductivity.

cond-mat.supr-con↗

arXiv1999

The anomalous metallic ferromagnetic state of Sr doped manganites

We deduce a model relevant for the anomalous metallic state of Sr doped manganites at low temperatures within the ferromagnetic phase. It provides a natural explanation to several anomalous features observed experimentally, such as the vanishing Drude contribution in optical conductivity, the pseudo-gap in the density of states, an the unusual dispersion observed in photoemission.

cond-mat.str-el↗

arXiv1999

Superconductivity in Ferromagnetic RuSr2GdCu2O8

Relying on the inhomogeneous (layered) crystal, electronic, and magnetic structure, we show how superconductivity can coexist with the ferromagnetic phase of RuSr2GdCu2O8 as observed by Tallon and coworkers. Since the Cu d_{x^2-y^2} orbitals couple only to apical O p_x, p_y orbitals (and only weakly), which also couple only weakly to the magnetic Ru t_{2g} orbitals, there is sufficiently weak exchange splitting, especially of the symmetric CuO2 bilayer Fermi surface, to allow singlet pairing. The exchange splitting is calculated to be large enough that the superconducting order parameter may be of the Fulde-Ferrell-Larkin-Ovchinnikov type. We also note that π-phase formation is preferred by the magnetic characteristics of RuSr2GdCu2O8.

cond-mat.supr-con↗

arXiv1999

On the Coexistence in RuSr2GdCu2O8 of Superconductivity and Ferromagnetism

We review the reasons that make superconductivity unlikely to arise in a ferromagnet. Then, in light of the report by Tallon and collaborators that RuSr2GdCu2O8 becomes superconducting at approximately 35 K which is well below the Curie temperature of 132 K, we consider whether the objections really apply to this compound. Our considerations are supported by local spin density calculations for this compound, which indeed indicate a ferromagnetic RuO2 layer. The Ru moment resides in t_2g orbitals but is characteristic of itinerant magnetism (and is sensitive to choice of exchange-correlation potential and to the atomic positions). Based on the small exchange splitting that is induced in the Cu-O layers, the system seems capable of supporting singlet superconductivity an FFLO-type order parameter and possibly a pi-phase alternation between layers. If instead the pairing is triplet in the RuO2 layers, it can be distinguished by a spin-polarized supercurrent. Either type of superconductivity seems to imply a spontaneous vortex phase if the magnetization is rotated out of the plane.

cond-mat.supr-con↗

arXiv1999

Electronic Characteristics of Quasi-2D Metallochloronitrides: Na(x)HfNCL (T_c=25 K)

Local density functional results are presented for the electron-doped metallochloronitrides A(x)ZrNCl and A(x)HfNCl, A = Li or Na, which superconduct up to 25K. The alkali non-stoichiometry is treated in a virtual crystal approximation. The electronic structure is strongly two dimensional, especially in the conduction band region occupied by the carriers, because the states are formed from the in-plane orbitals d_xy, d_{x^2-y^2} of the metal ion and the p_x, p_y orbitals of the N ion. We predict a change of behavior at a doping level of x=0.3.

cond-mat.supr-con↗