相关论文: Hybridization functions of intermetallic Ce compou…
Rare-earth superhydrides have attracted considerable attention because of their high critical superconducting temperature under extreme pressures. They are known to have localized valence electrons, implying strong electronic correlations.…
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…
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…
Nowdays, multiferroic materials with magnetoelectric coupling have many real-world applications in the fields of novel memory devices. It is challenging is to create multiferroic materials with strongly coupled ferroelectric and…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…
We report extensive measurements on a new compound (Yb0.24Sn0.76)Ru that crystallizes in the cubic CsCl structure. Valence band photoemission and L3 x-ray absorption show no divalent component in the 4f configuration of Yb. Inelastic…
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic…
The Crystalline Electric Field (CEF) influence is usually described by considering an ideally symmetrical rare-earth site. In the case of cage compounds, ample excursions of the rare-earth inside the cage require an adapted CEF description.…
The transition metal selenides (MxSey) have gained attention for their unique physical and chemical properties, especially those associated with the transition metal (M). Despite advancements in synthesis, fabricating these selenides is…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The intrinsic metastable crystal structure of the cuprates results in local dynamical lattice instabilities, strongly coupled to the density fluctuations of the charge carriers. They acquire in this way simultaneously both, delocalized and…
Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on…
It is shown that unconventional nature of superconducting state of PrOs_4Sb_12, a Pr-based heavy electron compound with the filled-Skutterudite structure, can be explained in a unified way by taking into account the structure of the…
We investigate the novel intermetallic ternary compounds \emph{R}Co$_{9}$Ge$_{4}$ with \emph{R} = La and Ce by means of $X$-ray diffraction, susceptibility and specific heat measurements. CeCo$_{9}$Ge$_{4}$ crystallizes in the space group…
Motivated by the recent discovery of superconductivity in square-planar nickelates as well as by longstanding puzzling experiments in heavy-fermion superconductors, we study Cooper pairing between correlated $d$-electrons coupled to a band…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
By means of first-principles calculations, we predict two new types of partially hydrogenated graphene systems: C$_{6}$H$_{1}$ and C$_{6}$H$_{5}$, which are shown to be ferromagnetic (FM) semimetal and FM narrow-gap semiconductor,…
Electrides are unique compounds where most of the electrons reside at interstitial regions of the crystal behaving as anions, which strongly determines its physical properties. Interestingly, the magnitude and distribution of interstitial…
We construct a microscopic model for f-electron systems, composed of f-electron hopping, Coulomb interaction, and crystalline electric field (CEF) terms. In order to clarify the meaning of one f-electron state, here the j-j coupling scheme…
In non-centrosymmetric Weyl semimetals based on rare-earth compounds, the correlation effects among $f$ electrons may play a crucial role in shaping the properties of Weyl nodes, potentially giving rise to magnetic Weyl semimetals or…