Related papers: Realistic Modeling of Complex Oxide Materials
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
Heavy fermion materials have been a rich playground for strongly correlated physics for decades. However, engineering tunable and synthesizable heavy fermion materials remains a challenge. We strive to integrate heavy fermion properties…
Basing on the density functional theory of fermion condensation, we analyze the non-Fermi liquid behavior of strongly correlated Fermi-systems such as heavy-fermion metals. When deriving equations for the effective mass of quasiparticles,…
The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
The goal of this paper is to highlight several issues which are most crucial for the understanding of the ``metal-insulator transition'' in two dimensions. We discuss some common problems in interpreting experimental results on high…
The band structure of the new perovskite-like superconductor MgCNi$_{3}$ was studied by the self-consistent FP-LMTO method. The superconducting properties of MgCNi$_{3}$ are associated with an intensive peak in the density of Ni3d states…
A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…
Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…
Transition-metal oxides have been a central subject of condensed matter physics for decades. In addition to novel electronic states driven by the influence of strong correlation, relativistic spin-orbit coupling effects have recently…
The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in electronic devices and sensors. Using density functional…
It is known that many-body correlations qualitatively modify the properties of a one-dimensional metal. However, for a quasi-one-dimensional metal these correlations are suppressed, at least partially. We study conditions under which the…
We present detailed studies of the high-field magnetoresistance of the layered organic metal $\kappa$-(BETS)$_2$\-Mn\-[N(CN)$_2$]$_3$ under a pressure slightly above the insulator-metal transition. The experimental data are analysed in…
A wide variety of complex phases in quantum materials are driven by electron-electron interactions, which are enhanced through density of states peaks. A well known example occurs at van Hove singularities where the Fermi surface undergoes…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…
Unusual metallic states involving breakdown of the standard Fermi-liquid picture of long-lived quasiparticles in well-defined band states emerge at low temperatures near correlation-driven Mott transitions. Prominent examples are…
An effective field theory for clean electron systems is developed in analogy to the generalized nonlinear sigma-model for disordered interacting electrons. The physical goal is to separate the soft or massless electronic degrees of freedom…
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for…
An exotic fractionalized Fermi-liquid FL$^*$ theory of metallic systems, which combines resonant-valence-bond (RVB) state and the band of current carriers, is treated. An application of this theory to spin-liquid, antiferromagnetic and…