相关论文: Electronic correlation strength of inorganic elect…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
The electronic structure of vanadium measured by Angular Correlation of electron-positron Annihilation Radiation (ACAR) is compared with the predictions of the combined Density Functional and Dynamical Mean-Field Theory (DMFT).…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
We present here a model of the exchange-correlation hole for strongly correlated systems using a simple nonlocal generalization of the Wigner--Seitz radius. The model behaves similarly to the strictly correlated electron approach, which…
We calculate the strength of the effective onsite Coulomb interaction (Hubbard $U$) in two-dimensional (2D) transition-metal (TM) dihalides MX$_2$ and trihalides MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I) from first principles using…
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…
A full strength Coulomb interaction between trapped electrons can be felt only in absence of a neutralizing background. In order to study quantum degenerate electrons without such a background, an external trap is needed to compensate for…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
Weak localization has a strong influence on both the normal and superconducting properties of metals. In particular, since weak localization leads to the decoupling of electrons and phonons, the temperature dependence of resistance…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
Collective quantum phenomena, such as the excitation of composite fermions1, spin waves2, and exciton condensation3,4, can emerge in strongly correlated systems like the fractional quantum Hall states5, spin liquids6, or excitonic…
Although transition-metal nitrides have been widely applied for several decades, experimental investigations of their high-resolution electronic band structures are rare due to the lack of high-quality single-crystalline samples. Here, we…
We review our recent progress in the determination of the high-density correlation energy $\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom…
A detailed study of the electronic structure and magnetic configurations of the 50 % hole-doped double layered manganite LaSr$_2$Mn$_2$O$_7$ is presented. We demonstrate that the on-site Coulomb correlation (U) of Mn d electrons {\it (i)}…
Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron…