Related papers: On the theory of ferroelectric solid solutions
We present results for the equation of state upto previously unreachable, high temperatures. Since the temperature range is quite large, a comparison with perturbation theory can be done directly.
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
A self-consistent stochastic model of domain structure formation in a uniaxial ferroelectric, quenched from a high-temperature paraelectric phase to a low-temperature ferroelectric phase, is developed with an account of the applied electric…
We present the temperature and layer dependent electronic structure of a 20-layer EuS(100)-film using a combination of first-principles and model calculation, the latter based on the ferromagnetic Kondo-lattice. The calculated…
We analyze theoretically the finite-temperature polarization dynamic in displacive-type ferroelectrics. In particular we consider the thermally-activated switching time of a single-domain ferroelectric polarization studied by means of the…
It is suggested that p-d hybridization contributes significantly to the hole binding energy E_b of Mn acceptors in III-V compounds, leading in an extreme case to the formation of Zhang-Rice-like small magnetic polarons. The model explains…
The current-induced magnetisation dynamics in a ferromagnet at elevated temperatures can be described by the Landau--Lifshitz--Bloch (LLB) equation with spin-torque terms. In this paper, we focus on the regime above the Curie temperature.…
In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This…
For Sn$_2$P$_2$S$_6$ family of uniaxial ferroelectrics, the anharmonic quantum oscillators model, based on local three-well potential for spontaneous polarization fluctuations, has been used for a description of anharmonic properties,…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
The present work is devoted to the derivation of an effective magnon-paramagnon theory starting from a microscopic lattice model of ferromagnetic metals. For some values of the microscopic parameters it reproduces the Heisenberg theory of…
We study the interatomic exchange interactions and Curie temperatures in half-metallic semi Heusler compounds NiCrZ (Z=P, Se, Te) and NiVAs. The study is performed within the framework of density functional theory. The calculation of…
We propose a hysteretic model for electromechanical coupling in piezoelectric materials, with the strain and the electric field as inputs and the stress and the polarization as outputs. This constitutive law satisfies the thermodynamic…
The paper contains an application of the generalized lattice model to multicomponent systems with internal degrees of freedom. The short-range inter-atomic repulsions and smooth long-range parts of the inter-atomic potentials are considered…
The potential energy of a static charge distribution on a lattice is rigorously computed in the standard compact quantum electrodynamic model. The method used follows closely that of Weyl for ordinary quantum electrodynamics in continuous…
This article reviews the polarizability model and its applications to ferroelectric perovskite oxides. The motivation for the introduction of the model is discussed and nonlinear oxygen ion polarizability effects and their lattice dynamical…
We analyze the thermodynamic behavior of a ferromagnetic mean-spherical model with three distinct spin components and the addition of Dzyaloshinkii-Moriya interactions. Exact calculations are performed for classical and quantum versions of…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…