Related papers: Correlation in noncollinear antiferromagnetic $\al…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
The effect of electron correlation on the angle dependence of magnetoconductivity is studied in quasi-one-dimensional organic conductors. We investigated the effect on the basis of the momentum dependence of both quasi-particle's lifetime…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
The conventional paradigm of charge order for La_{1-x}Ca_xMnO_3 for x=0.5 has been challenged recently by a Zener polaron picture emerging from experiments and theoretical calculations. The effective low energy Hamiltonian for the magnetic…
Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron…
In this work, we investigate collective electronic fluctuations and, in particular, the possibility of the charge density wave ordering in an infinite-layer NdNiO$_2$. We perform advanced many-body calculations for the ab-initio…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
Nuclear mass autocorrelations are investigated as a function of the number of nucleons. The fluctuating part of these autocorrelations is modeled by a parameter free model in which the nucleons are confined in a rigid sphere. Explicit…
Orbital effects, despite their fundamental significance and potential to engender novel physical phenomena and enable new applications, have long been underexplored compared to their spin counterparts. Recently, surging interest in the…
An analytical approach has been developed to describe grand canonical equilibrium between a three dimensional (3D) electron system and a two dimensional (2D) one, an energy of which is determined self-consistently with an electron…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
To sum up, we show in the present paper that magnetic response in Nb$_2$O$_2$F$_3$ at the high-temperatures ($T>$90 K) is related to the orbital selective regime, when part of the electrons form molecular orbitals while other electrons have…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
A quantitative estimation of the effect of simultaneously applied external pressure (P) and magnetic field (H) on the phase coexistence has been presented for Pr0.5Ca0.5Mn0.975Al0.025O3 and La0.5Ca0.5MnO3, where the ferromagnetic (FM)-metal…
We conjecture that neutrino physics might correspond to the spontaneous magnetisation phase of an Ising-like spin model interaction coupled to neutrino chirality which operates at scales close to the Planck mass. We argue that this scenario…
We have used the Stern-Gerlach deflection technique to study magnetism in chromium clusters of 20-133 atoms. Between 60 K and 100 K, we observe that these clusters have large magnetic moments and respond superparamagnetically to applied…
The impacts of both exchange interaction and electron correlation, as well as their combined impact, on electron elastic scattering off a semifilled shell Mn(...$3d^{5}$$4s^{2}$, $^{6}S$) atom are theoretically studied in the electron…
Motivated by a recent experiment on a square-lattice Rydberg atom array realizing a long-range dipolar XY model [Chen et al., Nature (2023)], we numerically study the model's equilibrium properties. We obtain the phase diagram, critical…
We present a theoretical investigation of epitaxial strain effects on the magnetic fluctuation properties of Mn$_3$Sn noncollinear antiferromagnets. Employing density functional theory (DFT), we uncover significant strain-induced…