相关论文: Cubic to hexagonal iron phase transition promoted …
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient…
An unusual metallic phase is proven to develop in the one dimensional ionic Hubbard model, at half-filling and zero magnetization, at intermediate electron-electron repulsion $U$ when second neighbors hopping is allowed and tuned close to a…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…
Interfacial orbital transport remains far less understood than its bulk counterpart despite its central role in orbitronic experiments. Here, we theoretically investigate the transmission and conversion of orbital angular momentum across a…
We investigate the process of phase conversion in a thermally-driven {\it weakly} first-order quark-hadron transition. This scenario is physically appealing even if the nature of this transition in equilibrium proves to be a smooth…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
Structural phase transitions in $f$-electron materials have attracted sustained attention both for practical and basic science reasons, including that they offer an environment to directly investigate relationships between structure and the…
We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
Various mechanisms have been proposed for hydrogen embrittlement, but the causation of hydrogen-induced material degradation has remained unclear. This work shows hydrogen embrittlement due to phase instability (decomposition). In-situ…
This thesis deals with the Hubbard model as prototypical model to describe the physics of electrons in the two-dimensional copper-oxide planes of high-$T_c$ cuprates. To get approximate solutions, we employ functional renormalization group…
Recently, a surface superconductor-insulator transition has been predicted for a bulk superconductor in an electric field applied perpendicular to its surface. The related calculations were performed within a one-dimensional Hubbard model…
The tetraboride HoB4 crystallizes in a tetragonal structure (space group P4/mbm), with the Ho atoms realizing a Shastry-Sutherland lattice. It orders antiferromagnetically at TN1 = 7.1 K and undergoes further magnetic transition at TN2 =…
Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…
We study the formation of ferromagnetic and magnetic polaron states in weakly doped heterobilayer transition metal dichalcogenides in the ``heavy fermion'' limit in which one layer hosts a dense set of local moments and the other hosts a…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…
Understanding interfacial thermal transport is essential for improving thermal management in high-speed power electronic devices, where the efficient removal of excess heat is a critical challenge. In this study, a machine learning…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…