Related papers: First-principles calculations for ferroelectrics a…
Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectrics. At large fields, the structural parameters change…
Initial conditions after quenching from a high-temperature paraelectric phase to a low-temperature ferroelectric phase have a substantial impact on the temporal development and formation of stable polarization domain structures which…
Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
We demonstrate an enhancement of the plane wave expansion method treating two-dimensional photonic crystals by applying Fourier factorization with generally elliptic polarization bases. By studying three examples of periodically arranged…
Ferroelectric materials exhibit a switchable, spontaneous polarization at the unit cell level--an attractive property utilized in many emerging technologies including, among others, high-density memory storage, low-power transistors, and…
We are concerned with the mathematical modeling of the polarization process in ferroelectric media. We assume that this dissipative process is governed by two constitutive functions, which are the free energy function and the dissipation…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
Polar metals based on binary and ternary compounds have been demonstrated in literature. Here, we propose a design principle for ferroelectric-like elemental polar metals and relate it to real materials. The design principle is that, to be…
In solids, charge polarity can one-to-one correspond to spin polarity phenomenologically, e.g. ferroelectricity/ferromagnetism, antiferroelectricity/antiferromagnetism, and even dipole-vortex/magnetic-vortex, but…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
We present a formal expression for Wannier functions of composite bands of 1-D Bloch electrons in terms of parallel-transported Bloch functions and their non-Abelian geometric phases. Spatial decay properties of these Wannier functions are…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
The polarization and density modulation associated with antiferroelectric ordering is studied experimentally as a function of temperature in two ferroelectric nematic liquid crystals, the prototypical single compound (DIO) and a commercial…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…