Related papers: Correlation effects in the electronic structure of…
Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing…
The effect of electronic correlations on the orbital magnetization in real materials has not been explored beyond a static mean-field level. Based on the dynamical mean-field theory, the effect of electronic correlations on the orbital…
We study the electronic and magnetic structures of multiferroic CaMn$_7$O$_{12}$ by first-principle calculations, based on the experimentally determined modulated crystal structure. We confirm the presence of a 3$d$ orbital modulation of…
Strong correlation effects, such as a dramatic increase in the effective mass of the carriers of electricity, recently observed in the low density electron gas have provided spectacular support for the existence of a sharp metal-insulator…
Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…
Electronic band structures usually remain unaffected by doping via a chemical-potential shift or by increasing the temperature in conventional band insulators. In contrast, it has been shown that those of Mott and Kondo insulators can be…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
Semiconductor-metal hybrid structures can exhibit a very large geometrical magnetoresistance effect, the so-called extraordinary magnetoresistance (EMR) effect. In this paper, we analyze this effect by means of a model based on the finite…
The electronic correlation may have essential influence on electronic structures in some materials with special structure and localized orbital distribution. In this work, taking Janus monolayer FeClF as a concrete example, the correlation…
We have studied the electronic structure of the molecular ferromagnet $\beta$-Mn phthalocyanine ($\beta$-MnPc) in a polycrystalline form, which has been reported to show ferromagnetism at T$<$8.6 K, by x-ray absorption spectroscopy (XAS)…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
Recent investigations suggest that both spin-orbit coupling and electron correlation play very crucial roles in the $5d$ transition metal oxides. By using the generalized Gutzwiller variational method and dynamical mean-field theory with…
The van der Waals compound, MnBi$_2$Te$_4$, is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall…
We show that the magneto-electric coupling in 3D (strong) topological insulators is related to a second derivative of the bulk magnetization. The formula we derive is the non-linear response analog of the Streda formula for Hall…
In correlated metals derived from Mott insulators, the motion of an electron is impeded by Coulomb repulsion due to other electrons. This phenomenon causes a substantial reduction in the electron's kinetic energy leading to remarkable…
Correlations between the localized and conductive spins/charges have been the central issue of various fascinating quantum phenomena found on itinerant electron systems. Here, the obvious multiplet structures are presented on the Mn 2$p$ to…
Spin-orbit coupling introduces chirality into electronic structure. This can have profound effects on the magnetization induced by orbital motion of electrons. Here we derive a formula for the orbital magnetization of interacting electrons…
We present a systematic study of bound relations between different electronic properties of magnetic crystals: electron density, effective mass, orbital magnetization, localization length, Chern invariant, and electric susceptibility. All…
Strong electronic correlations can produce remarkable phenomena such as metal-insulator transitions and greatly enhance superconductivity, thermoelectricity, or optical non-linearity. In correlated systems, spatially varying charge textures…
Magnetic Compton profiles (MCPs) of Ni and Fe along [111] direction have been calculated using a combined Density Functional and many-body theory approach. At the level of the local spin density approximation the theoretical MCPs does not…