Related papers: Electronic structure of cerium: A comprehensive fi…
Resonant photoemission spectroscopy has been used to investigate the character of Fe 3d states in FeAl alloy. Fe 3d states have two different character, first is of itinerant nature located very close to the Fermi level, and second, is of…
We report an unconventional temperature dependence of the resistivity in several strongly correlated systems approaching a localized to itinerant electronic transition from the itinerant electron side. The observed resistivity, proportioanl…
In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion…
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…
Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…
A main source of capacity fading in lithium-ion batteries is the degradation of the active cathode materials caused by the series of volume changes during charge and discharge cycles. The quaternary colquiriite-type fluorides…
Locally noncentrosymmetric CeRh$_{2}$As$_{2}$ exhibits characteristic two-phase unconventional $H$--$T$ superconducting phase diagram. The transition from even- to odd-parity superconducting phase is supported by the P4/nmm crystal…
We perform a detailed study of the electronic structure of Fe$_{1-x}$O at moderate values of $x$. Our results evidence that the Fe vacancies introduce significant local modifications of the structural, electronic and magnetic features, that…
Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis, nonlinear optics and spin-electronics. However, the…
CeCoSi with no local inversion symmetric crystal structure ($P4/nmm$) exhibits a phase transition of unknown origin (Hidden Order: HO) at about 12 K ($T_0$) above the antiferromagnetic transition temperature ($T_{\rm N}=9.4$ K). The…
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…
Novel electronic phenomena frequently form in heavy fermions as a consequence of the mutual nature of localization and itineracy of f electrons. On the magnetically ordered side of the heavy fermion phase diagram, f moments are expected to…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
A key issue in heavy fermion research is how subtle changes in the hybridization between the 4$f$ (5$f$) and conduction electrons can result in fundamentally different ground states. CeRhIn$_5$ stands out as a particularly notable example:…
We report computer based simulations of energetics, spectroscopy and electron-phonon interaction of americium using a novel spectral density functional method. This approach gives rise to a new concept of a many-body electronic structure…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
The electronic structures of the heavy-fermion superconductor CeRh$_2$As$_2$ with the local inversion symmetry breaking and the reference material LaRh$_2$As$_2$ have been investigated by using experimental optical conductivity…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…