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

The Heavy Fermion state in UPd2Al3 may be approximately described by a dual model where two of the three U- 5f electrons are in a localized state split by the crystalline electric field into two low lying singlets with a splitting energy of…

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…

The reentrant superconductivity is the peculiar phenomenon observed in paramagnetic metal UTe$_2$ in magnetic field parallel to the hard magnetisation axis. It is difficult to explain it in terms of field dependent intensity of magnetic…

Two-dimensional van der Waals (vdW) ferromagnets drive the advancement in spintronic applications and enable the exploration of exotic magnetism in low-dimensional systems. The entanglement of dual $-$ localized and itinerant $-$ nature of…

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…

The unconventional superconductor UTe$_2$ exhibits numerous signatures of spin-triplet superconductivity -- a rare state of matter which could enable quantum computation protected against decoherence. UTe$_2$ possesses a complex phase…

The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…

The identification, control and theoretical modelling of spin-triplet superconductors (STC) remain a central theme in quantum materials research. Intrinsic STC are rare but offer rich condensate properties and unique surface properties…

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…

The uniform electron gas (UEG), a hypothetical system with finite homogenous electron density composed by an infinite number of electrons in a box of infinite volume, is the practical pillar of density-functional theory (DFT) and the…

Using local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence band photoelectron spectra of highly popular multiferroic BiFeO$_{3}$. Within DMFT, the local impurity problem is tackled by exact…

In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…

The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

The dynamics of the photoinduced commensurate to incommensurate charge density wave (CDW) phase transition in 4Hb-TaSe2 are investigated by femtosecond electron diffraction. In the perturbative regime the CDW reforms on a 150 ps timescale,…

In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…

In heavy-fermion compounds, f electrons show both itinerant and localized behaviour depending on the external conditions, and the hybridization between localized f electrons and itinerant conduction bands gives rise to their exotic…

The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional…