Related papers: Polarization branches and optimization calculation…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
The Modern Theory of Polarization, which rigorously defines the spontaneous electric polarization of a periodic solid and provides a recipe for its computation in electronic structure codes, transformed our understanding of ferroelectricity…
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of…
The polarization of a material and its response to applied electric and magnetic fields are key solid-state properties with a long history in insulators, although a satisfactory theory required new concepts such as Berry-phase gauge fields.…
Electric field plays an important role in ferroelectric phase transition. There have been numerous phase field formulations attempting to account for electrostatic interactions subject to different boundary conditions. In this paper, we…
A general mechanism by which orbital ordering, coupled to Peierls-like lattice distortions, can induce an electronic switchable polarization is discussed within a model Hamiltonian approach in the context of the modern theory of…
Recently, it has been established that Chern insulators possess an intrinsic two-dimensional electric polarization, despite having gapless edge states and non-localizable Wannier orbitals. This polarization, $\vec{P}_{\text{o}}$, can be…
The dipole moment of any finite and neutral system, having a square-integrable wavefunction, is a well defined quantity. The same quantity is ill-defined for an extended system, whose wavefunction invariably obeys periodic (Born-von Karman)…
We derive the charge density up to second order in spatial gradient in inhomogeneous crystals using the semiclassical coarse graining procedure based on the wave packet method. It can be recast as divergence of polarization, whose…
The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO$_3$ under compressive epitaxial stress are calculated using density functional theory within the local density approximation. The polarization, computed using the…
An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a…
A reduction of polarization in ultra-thin ferroelectric films appears to be fundamental to ferroelectricity at the nanoscale. For the model system PbTiO3 on SrTiO3, we report observation of the polarization vs. thickness relation. Distinct…
Artificial PbTiO$_{3}$/SrTiO$_{3}$ superlattices were constructed using off-axis RF magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ferroelectric polarization as the…
We provide a unified semiclassical theory for thermoelectric responses of any observable represented by an operator $\hat{\boldsymbol{\theta}}$ that is well-defined in periodic crystals. The Einstein and Mott relations are established…
Two-dimensional ferroelectric monolayers are promising candidates for compact memory devices and flexible electronics. Here, through first-principles calculations, we predict room temperature ferroelectricity in AB-type monolayers…
The propagation of electromagnetic waves in an unmagnetized weakly inhomogeneous cold plasma is examined. We show that the inhomogeneity induces a gauge connection term in wave equation, which gives rise to Berry effects in the dynamics of…
Berry phases offer a geometric perspective on wave propagation and are key to designing materials with topological wave transport. However, controlling Berry phases is challenging due to their dependence on global integrals over the…
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…
We study from first-principles calculations the ferroelectric structural phase transition of Pb$_5$Ge$_3$O$_{11}$ crystal. The calculations of phonons and Born effective charges of the paraelectric phase allow us to identify a polar…
We present the microscopic theory of improper multiferroicity in BiMnO3, which can be summarized as follows: (1) the ferroelectric polarization is driven by the hidden antiferromagnetic order in the otherwise centrosymmetric C2/c structure;…