Related papers: UTe$_2$: a narrow band superconductor

We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…

First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…

Superconductivity and ferromagnetism are generally competing ground states in $d$-electron systems, making their interplay of fundamental interest. We report a comprehensive study of high-quality single- and polycrystalline V$_2$Ga$_5$, a…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

The discovery of superconductivity in the heavy-fermion paramagnet UTe$_2$ has attracted a lot of attention, particularly due to the reinforcement of superconductivity near pressure- and magnetic-field-induced magnetic quantum phase…

Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is commonly perceived that this property arises from strong…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

One of the recurring hurdles in studying unconventional superconductivity is the challenge of efficiently and conclusively identifying the symmetry of the superconducting order parameter in a new material. Uranium ditelluride (UTe$_2$)…

Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…

Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…

WTe$_2$ stands out as a semimetal presenting Fermi level quantum oscillations in most measured quantities under magnetic fields. However, the electronic band structure above and below the Fermi level has not been explored completely. Here…

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…

Uranium dioxide (UO$_2$) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+$U$ to explore UO$_2$…

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 recent discovery of high-$T_c$ superconductivity in Ruddlesden-Popper (RP) nickelates has motivated extensive efforts to explore higher $T_c$ superconductors. Here, we systematically investigate Nd-doped La$_3$Ni$_2$O$_7$ using density…