Related papers: Orbital-dependent correlations in PuCoGa$_5$
The puzzling absence of Pu magnetic moments in a PuAm environment is explored using the self-consistent Dynamical Mean Field Theory (DMFT) calculations in combination with the Local Density Approximation. We argue that delta-Pu -Am alloys…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
In cuprates, the strong correlations in proximity to the antiferromagnetic Mott insulating state give rise to an array of unconventional phenomena beyond high temperature superconductivity. Developing a complete description of the ground…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
The explanation of the anomalous behavior in $\kappa$-type (BEDT-TTF)$_2$X which was revealed by the nuclear magnetic resonance experiments is presented. We calculate the electronic properties by using the one-loop approximation for the…
Unusual transport properties deviating from the Fermi liquid are observed in ruthenates near a magnetic quantum-critical point (QCP). To understand the electronic properties of the ruthenates near and away from an antiferromagnetic (AF)…
Actinide materials play a special role in condensed matter physics, spanning behaviours of itinerant d-electron and localized 4f-electron materials. An intermediate state, found notably in Pu-based materials whose 5f electrons are neither…
A procedure for quantifying the U $5f$ electrons' covalence and degree of localization in U intermetallic compounds is presented. To this end, bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with…
We model the underdoped cuprates using fermions moving in a background with local antiferromagnetic order. The antiferromagnetic order fluctuates in orientation, but not in magnitude, so that there is no long-range antiferromagnetism, but a…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
Pseudogap physics in strongly correlated systems is essentially scale dependent. We generalize the dynamical mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via…
Some of the most remarkable phenomena---and greatest theoretical challenges---in condensed matter physics arise when $d$ or $f$ electrons are neither fully localized around their host nuclei, nor fully itinerant. This localized/itinerant…
Near a Mott transition, strong electron correlations may enhance Cooper pairing. This is demonstrated in the Dynamical Mean Field Theory solution of a twofold-orbital degenerate Hubbard model with inverted Hund's rules on-site exchange,…
Paired state of nonstandard quasiparticles is analyzed in detail in two model situations. Namely, we consider the Cooper-pair bound state and the condensed phase of an almost localized Fermi liquid (ALFL) composed of quasiparticles in a…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We present a detailed mean-field study to address the fundamental discrepancy in the ground state magnetization of $\mathrm{Sr_{2}CoO_{4}}$ (SCO). In contrast to the ferromagnetic metallic ground state obtained from density functional…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
Traditionally one and two-point correlation functions are used to characterize many-body systems. In strongly correlated quantum materials, such as the doped 2D Fermi-Hubbard system, these may no longer be sufficient because higher-order…