Related papers: Accurate evaluation of magnetic coupling between a…
We present a controlled method for computing the exchange coupling in strongly correlated one-dimensional electron systems. It is based on the asymptotically exact relation between the exchange constant and the pair-correlation function of…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However,…
Transition metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature superconductivity and giant magnetoresistance to magnetism and ferroelectricity. In addition, when TMOs are interfaced with each other, new…
We suggest the method for direct ab initio calculation of magnons in complex collinear magnets. The method is based on the density-functional-theory calculation under two different constraints: one constraint governs the change of the…
Exchange coupling between two magnetic layers through an interlayer is of broad interest for numerous recent applications of nano-magnetic systems. In this Letter we study ferromagnetic exchange coupling through amorphous paramagnetic Fe-Ta…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
In this work, we propose a path integral-inspired formalism for computing the quantum thermal expectation values of spin systems, when subject to magnetic fields that can be time-dependent and can accommodate the presence of Heisenberg…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
A procedure is outlined for the determination of magnetic exchange constants in anisotropic perovskite anitferromagnets using powder inelastic neutron scattering. Spin wave densities-of-states are measured using time-of-flight inelastic…
Using a first-principles Green's function approach we study magnetic properties of the magnetic binary chalcogenides Bi2Te3, Bi2Se3, and Sb2Te3. The magnetic coupling between transition-metal impurities is long-range, extends beyond a…
We unify the method of exchange perturbation theory for multicenter systems. For the case of exchange degeneracy in the total spin of the system we give a secular equation that is more compact and convenient for calculations than those…
We present an ab initio method of calculation of isotope shift in atoms with a few valence electrons, based on the configuration-interaction calculation of energy. The main motivation for developing the method comes from the need to analyze…
We investigate the altermagnetic properties of strongly-correlated transition metal oxides considering the family of the quasi two-dimensional A2BO4 and three-dimensional ABO3. As a test study, we analyze the Mott insulators Ca2RuO4 and…
We report on the microscopic model of the recently synthesized one-dimensional quantum magnet (NO)Cu(NO3)3. Applying density functional theory band structure calculations, we obtain a leading antiferromagnetic exchange coupling J ~ 200 K,…
We report our investigation of the electronic and magnetic excitations of Sr$_3$NiIrO$_6$ by resonant inelastic x-ray scattering at the Ir L$_3$ edge. The intra-$t_{2g}$ electronic transitions are analyzed using an atomic model, including…