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

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…

In the present paper, we describe the antiferromagnetic and excitonic correlations in the AA-stacked bilayer graphene. We consider the applied external electric field potential to the structure which leads to the electronic charge imbalance…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…

To investigate the coexistence of superconductivity and charge density wave (CDW) in a correlated regime, we employ the Green's functions formalism, as well as the Hubbard-I approximation, as a way to introduce the correlations into the…

Fermion compositeness, and other types of new physics that can be described by the exchange of very massive particles, can manifest themselves as the result of an effective four-fermion contact interaction. In the case of the processes…

The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…

This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…

We have made a series of gradient-corrected relativistic full-potential density-functional calculation for Ca-substituted and hole-doped SrRuO$_3$ in para, ferro, and $A$-, $C$-, and $G$-type antiferromagnetic states. Magnetic phase-diagram…

First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…

We report magnetoresistance data in magnetic semiconductor multilayers, which exhibit a clear step-wise behavior as a function of external field. We attribute this highly non-trivial step-wise behavior to next-nearest-neighbor interlayer…

Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…

Fourier-transform Infrared (FT-IR) Spectroscopy measurements have been performed on the three-dimensional dilute antiferromagnet Fe(x)Zn(1-x)F2 with x=0.99 ~ 0.58 in far infrared (FIR) region. The FIR spectra are analyzed taking into…

In numerous diluted magnetic semiconductor (DMS) systems, the competition takes place between the short-range antiferromagnetic (AF) superexchange interactions and the long-range Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling mediated by the…

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…

The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…

We study interacting Dirac quasiparticles in disordered graphene and find that an interplay between the unscreened Coulomb interactions and pseudo-relativistic quasiparticle kinematics can be best revealed in the ballistic regime, whereas…

The d=1 Ising ferromagnet and spin glass with long-range power-law interactions J r^-a is studied for all interaction range exponents a by a renormalization-group transformation that simultaneously projects local ferromagnetism and…

We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene…

We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…