Related papers: Mass enhancement in 3d and s-p perovskites from sy…

We wish to report in this paper a study of the effective mass (m^*) in thin-oxide Si-metal-oxide-semiconductor field-effect-transistors, using the temperature dependence of the Shubnikov-de Haas (SdH) effect and following the methodology…

Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…

Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

Magnetic point-group analysis classifies altermagnets but returns only a binary symmetry verdict, leaving spin-splitting energy (SSE) inaccessible without spin-polarized density functional theory (DFT). This binary ceiling is not…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…

We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

The very first dynamical implementation of the combined GW and dynamical mean field scheme "GW+DMFT" for a real material was achieved recently [J.M. Tomczak et al., Europhys. Lett. 100 67001 (2012)], and applied to the ternary transition…

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…

We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry…

Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…

It turns out that the ground states of some systems are symmetry-broken states in which some property is not symmetrically distributed. In the case of strongly correlated electron systems, that were studied by the DFT+U method, researchers…

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…

Single crystals of the perovskite-type $3d^{1}$ metallic alloy system Ca$_{1-x}$Sr$_x$VO$_3$ were synthesized in order to investigate metallic properties near the Mott transition. The substitution of a Ca$^{2+}$ ion for a Sr$^{2+}$ ion…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

We study ferroelectricity in the classic perovskite ferroelectric PbTiO$_3$ to high pressures with density functional theory (DFT) and experimental diamond-anvil techniques. We use second harmonic generation (SHG) spectroscopy to detect…