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Recently the Ce-based caged-type compounds having general formula CeT2Al10 (T=Fe, Ru and Os) have generated considerable interest due to the Kondo semiconducting paramagnetic ground state (down to 40 mK) observed in CeFe2Al10 and…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…
We have performed a photoemission spectroscopy (PES) study of CeM2Al10 (M = Fe, Ru, and Os) to directly observe the electronic structure involved in the unusual magnetic ordering. Soft X-ray resonant (SXR) PES provides spectroscopic…
Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
We used the proximity effect as a tool to achieve an ideal (barrier - free) NS boundary for quantitative evaluation of transport phenomena that accompany converting dissipative current into supercurrent in NS systems with unconventional…
The electronic structure of Ce2 is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…
Using Ioffe-Regel-Mott (IRM) criterion for strong localization crossover in disordered doped 2D electron systems, we theoretically study the relationships among the three key experimentally determined localization quantities: critical…
We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals.…
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 magnetic and electronic properties of Sr1-xLaxRuO3 were studied by means of dc-magnetization, ac-susceptibility, specific heat, and electrical resistivity measurements. The dc-magnetization and ac-susceptibility measurements have…
Group IV heavy elements atomic layers are expected to show an interesting physical properties due to their large spin-orbit coupling (SOC). Using density functional theory (DFT) calculations with/without SOC we investigate the variation of…
Novel or unusual magnetism is a subject of considerable interest, particularly in metals and degenerate semiconductors. In such materials the interplay of magnetism, transport and other Fermi liquid properties can lead to fascinating…
The influence of substitutional disorder on the transport properties of heavy-fermion systems is investigated. We extend the dynamical mean-field theory treatment of the periodic Anderson model (PAM) to a coherent-potential approximation…
We studied the electronic structure of $\beta$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in…
We show on the basis of electronic structure calculations that the uranium 5$f$ magnetic moment in URu$_2$Si$_2$ exhibits a unique Ising behavior, which surprisingly, arises from itinerant electronic states. The origin of the unusual Ising…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
We have calculated thermodynamic and spectral properties of Ce metal over a wide range of volume and temperature, including the effects of 4f electron correlations, by the merger of the local density approximation and dynamical mean field…