Related papers: Electronic structure of CeIr3 superconductor: DMFT…
We report optical spectra of Lu$_5$Ir$_4$Si$_{10}$ and Er$_5$Ir$_4$Si$_{10}$, exhibiting the phenomenon of coexisting superconductivity or antiferromagnetism and charge density wave (CDW) order. We measure the maximum value of the charge…
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…
Experimental studies have found unusual transport properties in Ce$_3$Bi$_4$Pd$_3$ which are potentially a consequence of the interplay between band-structure topology and electronic correlations. Based on these measurements, the existence…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn$_5$ (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and…
Using the state-of-art dynamical mean-field theory combined with density functional theory method, we have performed systematic study on the temperature and pressure dependent electronic structure of ferromagnetic quantum critical material…
We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…
Dielectronic recombination (DR) of Na-like Fe$^{15+}$ forming Mg-like Fe$^{14+}$ via excitation of a $2l$ core electron has been investigated. We find that configuration interaction (CI) between DR resonances with different captured…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
Superconductivity in sulfur superhydride H$_{3}$S under extreme pressures has been explained theoretically, but it requires a peaked concentration of the electronic density of states (DOS), which has been found in first-principles…
First principles calculations of rare earth (RE)-doped LaSi3N5 host lattice are performed to obtain the electronic structure, the band gap (BG), and the character of electronic transitions. Doping with both trivalent and bivalent RE cations…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
It is well known that cellular dynamical mean-field theory (CDMFT) leads to the artificial breaking of translation invariance. In spite of this, it is one of the most successful methods to treat strongly correlated electrons systems. Here,…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
Fe-based superconductors have drawn much attention during the last decade due to the finding of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity & magnetism. Extensive study of the…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…
We report on the physical properties of single crystalline EuRhSi$_3$ and polycrystalline EuIrSi$_3$, inferred from magnetisation, electrical transport, heat capacity and $^{151}$Eu M\"ossbauer spectroscopy. These previously known compounds…
The Dynamical Mean-Field theory (DMFT) approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of non-interacting electrons. Iterated Perturbation Theory (IPT) has proven its effectiveness as a…
The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…