Related papers: A Self-Consistent Computational Framework for Disp…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
We present a general thermodynamic theory that describes phases and phase transitions of ferromagnetic superconductors with spin-triplet electron Cooper pairing. The theory is based on extended Ginzburg-Landau expansion in powers of…
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that…
We develop a finite-temperature perturbation theory for quasi-one-dimensional quantum spin systems, in the manner suggested by H.J. Schulz (1996) and use this formalism to study their dynamical response. The corrections to the random-phase…
The dielectric function method for superconductivity has been applied to SrTiO$_{3}$ accounting for the non-parabolic dispersion of charge carriers in the conduction band and for the dispersion of optical phonons based on density functional…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
Self - consistent temperature dependence of the average magnetization in quantum Heisenberg ferromagnet is obtained as a first approximation of perturbation theory on an inverse radius by application of the functional method for quantum…
In this article, we develop a functional-analytic framework to establish existence, uniqueness, regularity of disintegration, and statistical properties of equilibrium states for a broad class of dynamical systems, potentially discontinuous…
The Landau theory of phase transitions has been re-examined under the framework of a modified mean field theory in ferroelectrics. By doing so, one can see that there are two atomic movements involved in the ferroelectric phase transition;…
We present results of a theoretical study of a prototypical weak ferromagnet ZrZn$_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained…
The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $\alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
Recent experimental results: (i) the measurement of the $T \ln T$ specific heat in cuprates and the earlier such results in some heavy fermion compounds, (ii) the measurement of the single-particle scattering rates, (iii) the density…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
We consider a dissipative quantum Ising model periodically driven by a train of $\pi$-pulses and investigate dissipative discrete time crystals (DTCs) in solids. In this model, the interaction between the spins spontaneously breaks the…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…
We investigate the quantum mechanical origin of resistive phase transitions in solids driven by a constant electric field in the vicinity of a metal-insulator transition. We perform a nonequilibrium mean-field analysis of a…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…