Related papers: On the theory of ferroelectric solid solutions
The emergence of complex and fascinating states of quantum matter in the neighborhood of zero temperature phase transitions suggests that such quantum phenomena should be studied in a variety of settings. Advanced technologies of the future…
A practical finite temperature theory is developed for the superfluid regime of a weakly interacting Bose gas in an optical lattice with additional harmonic confinement. We derive an extended Bose-Hubbard model that is valid for shallow…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
This study presents a machine learning approach to predict the Curie temperature in binary alloys, specifically focusing on the Fe-Pt, Fe-Ni, Fe-Pd, and Co-Pt compounds within a concentration range of 10 to 90 atomic percent. The optimal…
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…
Piezoelectric and ferroelectric ceramics with a high Curie temperature (Tc) have attracted a growing attention owning to their applications under severe environments. In this work, phase structure, dielectric, ferroelectric and…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
Mean-field-theory predicts that the Curie temperature T_c of a (III,Mn)V ferromagnet will be proportional to the valence band density-of-states of its host (III,V) semiconductor, suggesting a route toward room-temperature ferromagnetism in…
The electronic and magnetic properties of concentrated and diluted ferromagnetic semiconductors are investigated by using the Kondo lattice model, which describes an interband exchange coupling between itinerant conduction electrons and…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
It has long been understood that the inclusion of temperature in the perturbative treatment of quantum field theories leads to complications that are not present at zero temperature. In these proceedings we report on the non-perturbative…
A flexoelectric peridynamic (PD) theory is proposed. Using the PD framework, the formulation introduces, perhaps for the first time, a nanoscale flexoelectric coupling that entails non-uniform strain in centrosymmetric dielectrics. This…
In the framework of the diagrammatic method with self-consistent field, the maximum on the temperature dependence of the susceptibility of a weakly doped narrow-band Hubbard magnet below the Curie temperature $T_{\rm C}$ is predicted. By…
The Landau theory of 180 degrees domain walls in BaTiO3 type ferroelectric particles is presented. Results of exact description of domain walls in bulk enabled us to formulate variational approach to theory of domain walls in corresponding…
The free energy of barium titanate is computed around the Curie temperature as a function of polarization from the first-principles derived effective hamiltonian of Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], through…
The quantitative description of the electrical resistivity of a magnetic material remains challenging to this day. Qualitatively, it is well understood that the temperature-induced lattice and spin disorder determines the temperature…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…