Related papers: Itinerant-localized crossover and orbital dependen…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
The paper deals with the U based compound UPt$_2$Si$_2$ (UPS). The material was first treated as a localized 5f-electron system. Later, an opposite opinion of a predominantly itinerant nature of the system was put forward. The most recent…
Advanced operando transmission electron microscopy (TEM) techniques enable the observation of nanoscale phenomena in electrical devices during operation. They can be used to study the switching mechanisms in two-dimensional (2D)…
The anisotropic electronic structure responsible for the antiferromagnetic transition in CeRu$_2$Al$_{10}$ at the unusually high temperature of $T_0$ = 28 K was studied using optical conductivity spectra, Ce 3d X-ray photoemission spectra,…
We show that the heavy-fermion compound CeCu2Si2 undergoes a transition between two regimes dominated by different crystal-field states. At low pressure P and low temperature T the Ce 4f electron resides in the atomic crystal-field ground…
The occupied and the unoccupied electronic structure of CeAg$_2$Ge$_2$ single crystal has been studied using high resolution photoemission and inverse photoemission spectroscopy respectively. High resolution photoemission reveals the clear…
We investigate a two-orbital Anderson lattice model with Ising orbital intersite exchange interactions by means of dynamical mean field theory combined with the static mean field approximation of the intersite orbital interactions. Focusing…
CeRh$_6$Ge$_4$ stands out as the first stoichiometric metallic compound with a ferromagnetic quantum critical point, thereby garnering significant attention. Ferromagnetic Kondo lattice compounds ReRh$_6$Ge$_4$ (Re=Ce, Ho, Er, Tm) have been…
The temperature-dependent evolution pattern of 5f electrons helps to elucidate the long-standing itinerant-localized dual nature in plutonium-based compounds. In this work, we investigate the correlated electronic states of PuIn3 dependence…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
Ce$_{3}$Bi$_{4}$Au$_{3}$ crystallizes in the same non-centrosymmetric cubic structure as the prototypical Kondo insulator Ce$_{3}$Bi$_{4}$Pt$_{3}$. Here we report the physical properties of Ce$_{3}$Bi$_{4}$Au$_{3}$ single crystals using…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
The complex magnetism and transport properties of tetragonal Ce$_3$Cu$_4$As$_4$O$_2$ were examined through neutron scattering and physical properties measurements on polycrystalline samples. The lamellar structure consists of alternating…
A series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbial dependent electronic mass enhancements parameters are compared with…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
Among the Cerium compounds, the heavier monochalcogenides CeY (Y=S,Se,Te) of cerium provide a class of compounds which together with the heavier monopnictides CeX (X=N,P,As,Sb,Bi) exhibit extremely interesting physical properties. The…
We present a theoretical model of the "isostructural" \gamma-\alpha phase transition in Ce which is based on quadrupolar interactions due to coupled charge density fluctuations of 4f electrons and of conduction electrons. Conduction…