相关论文: Finite-temperature magnetism of transition metals:…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
We present a generalization of the spin-fluctuation theory of magnetism which allows us to treat the full rotational invariance of the exchange interaction. The approach is formulated in terms of the local density approximation plus…
The Hubbard model on fcc-type lattices is studied in the dynamical mean-field theory of infinite spatial dimensions. At intermediate interaction strength finite temperature Quantum Monte Carlo calculations yield a second order phase…
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We use a combination of the coherent potential approximation and dynamical mean field theory to study magnetic properties of the Fe$_{1-x}$Ni$_x$ alloy from a first principles. Calculated uniform magnetic susceptibilities have a…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temperature metal-insulator transition, and quantum algorithms…
In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to…
We introduce the Hamiltonian to describe narrow band electrons. The physics of driving forces towards ferromagnetism is re-examined. Using different approximations it has been shown that the magnetic moments created by inter-site…
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa--Kohn--Rostoker multiple…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…
Critical phenomena at finite temperature underpin a broad range of physical systems, yet their study remains challenging due to computational bottlenecks near phase transitions. Quantum annealers have attracted significant interest as a…
We present theoretical studies of temperature dependent diamagnetic-paramagnetic transitions in thin quantum rings. Our studies show that the magnetic susceptibility of metal/semiconductor rings can exhibit multiple sign flips at…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
The magnetic and structural transformations in the nickel crystal within the temperature range 470 < T< 631 K is studied on the basis of general phenomenological theory of spin-orbit phase transitions. A new phase transition at Tls \approx…
Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…