Related papers: Correlation-driven tunability of altermagnetism in…

Ruthenium dioxide (RuO$_2$) has been in the focus of contemporary condensed matter research as a prototypical candidate material for altermagnetism. In the face of daunting evidence for bulk magnetic order despite promising theoretical…

To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…

We have investigated the temperature (T)-dependent evolution of electronic structures and magnetic properties of an itinerant ferromagnet SrRuO3, employing the combined scheme of the density functional theory and the dynamical mean-field…

In this work, we investigate the microscopic origin of magnetism in $\mathrm{SrCoO_3}$ by incorporating electronic correlations within the dynamical mean-field theory (DMFT) framework. We note a remarkable agreement of the calculated…

We study self-energy effects induced by strong magnetic fluctuations in the paramagnetic phase of strongly-correlated itinerant magnets within the density functional theory combined with the dynamical mean field theory (DFT+DMFT approach)…

We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…

In this thesis we study the strongly-correlated-electron physics of the longstanding H-Tc-superconductivity problem using a non-perturbative method, the Dynamical Mean Field Theory (DMFT), capable to go beyond standard perturbation-theory…

The discovery of altermagnetism offers new opportunities for exploring novel quantum states and developing spintronic devices for enabling momentum dependent spin splitting in compensated systems, while zero net magnetization limit its…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

Ruthenium dioxide (RuO$_2$) has been proposed as a prototypical metallic $d$-wave altermagnet, a N\'eel-ordered compensated antiferromagnetic state exhibiting nonrelativistic momentum-dependent spin splitting; yet, its magnetic ground state…

Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…

Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…

Using density functional theory combined with a Hubbard model (DFT+U ), the electronic band structure of CrI3 multilayers, both free-standing and enclosed between graphene contacts, is calculated. We show that the DFT+U approach, together…

The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…

Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…

The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…

Altermagnets are a recently discovered class of magnetic material with great potential for applications in the field of spintronics, owing to their non-relativistic spin-splitting and simultaneous antiferromagnetic order. One of the most…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…

This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…