Related papers: Electromechanical behavior of BaTiO3 from first pr…
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memory devices. So far the main focus of research has been on…
An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet…
We have used Monte Carlo simulation techniques to obtain the magnetic phase diagram of the double exchange Hamiltonian. We have found that the Berry's phase of the hopping amplitude has a negligible effect in the value of the magnetic…
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…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The behavior of PbTiO$_3$ under uniaxial strains and stresses is investigated from first-principles calculations within density functional theory. We show that irrespectively of the uniaxial mechanical constraint applied, the system keeps a…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
In this work we study the thermodynamic properties of ultrathin ferromagnetic dots using Monte Carlo simulations. We investigate the vortex density as a function of the temperature and the vortex structure in monolayer dots with…
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…
A first-principles investigation of cubic-BaRuO$_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
A Path Integral Monte Carlo method is used to investigate the thermodynamics of nuclear like systems. Systems composed of bosons or fermions interracting via a Lennard-Jones potential with periodic boundary conditions were simulated and the…
Molecular-dynamics simulations of KNbO$_3$ reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branches over large regions of the Brillouin zone. The phase…
We study the complex ferroelastic/ferroelectric domain structure in the prototypical ferroelectric PbTiO3 epitaxially strained on (110)o-oriented DyScO3 substrates, using a combination of atomic force microscopy, laboratory and synchrotron…
We use classical Monte Carlo calculations to model the high-pressure behavior of the phase transition in the helical magnets. We vary values of the exchange interaction constant J and the Dzyaloshinskii-Moriya interaction constant D, which…
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to…
Using Landau-Ginzburg-Devonshire theory and effective medium approximation, we analytically calculate typical dependences of the pyroelectric and electrocaloric coefficients on external electric field, temperature and radius for spherical…
The origin of ultrahigh piezoelectricity in the relaxor ferroelectric PbZn1/3Nb2/3O3-PbTiO3 was studied with an electric field applied along the [001] direction. The zero-field rhombohedral R phase starts to follow the direct polarization…