相关论文: Long-range antiferromagnetic interactions in ZnFe2…

Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…

The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…

The electronic structures of Mn-doped zincblende GaAs and wurtzite GaN are calculated using both standard local-density functional theory (LSDA), and a novel pseudopotential self-interaction-corrected approach (pseudo-SIC), able to account…

Magnetism in Ni-Mn-Z (Z = Ga,In,Sn,Sb) Heusler alloys has so far been predominantly attributed to Rudermann-Kittel-Kasuya-Yoshida type interactions between Mn atoms. We investigate magnetic interactions in one such alloy,…

The compound alpha-Fe1.4Ga0.6O3 has been prepared by mechanical alloying of alpha-Fe2O3 and Ga2O3 and subsequent heating of the mechanical alloyed samples in vacuum condition. Magnetic ordering of alpha-Fe2O3 has been modified by…

Co-doped ZnO is the prototypical dilute magnetic oxide showing many of the characteristics of ferromagnetism. The microscopic origin of the long range order however remains elusive, since the conventional mechanisms for the magnetic…

The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…

The theory of correlated electrons is currently moving beyond the paradigmatic Hubbard $U$, towards the investigation of intersite Coulomb interactions. Recent investigations have revealed that these interactions are relevant for the…

Measurements of coherent electron spin dynamics in Ga(1-x)Mn(x)As/Al(0.4)Ga(0.6)As quantum wells with 0.0006% < x < 0.03% show an antiferromagnetic (negative) exchange bewteen s-like conduction band electrons and electrons localized in the…

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…

We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local…

We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…

The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…

Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…

Fractional Dirac materials (FDMs) feature a fractional energy-momentum relation $E(\vec{k}) \sim |\vec{k}|^{\alpha}$, where $\alpha \; (<1)$ is a real noninteger number, in contrast to that in conventional Dirac materials with $\alpha=1$.…

We investigate the real-space profile of effective Coulomb interactions in correlated kagome materials. By particularizing to KV$_3$Sb$_5$, Co$_3$Sn$_2$S$_2$, FeSn, and Ni$_3$In, we analyze representative cases that exhibit a large span of…

We report a first-principles study of the magnetic properties, site disorder and magneto-structural coupling in multiferroic gallium ferrite (GFO) using local spin density approximation (LSDA+U) of density functional theory. The…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

The exploration of strongly-interacting finite-density states of matter has been a major recent application of gauge-gravity duality. When the theories involved have a known Lagrangian description, they are typically deformations of large…

The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory. A delicate interplay between long-range interactions and local…