相关论文: Electronic-structure theory of crystalline insulat…
A perturbation theory of the static response of insulating crystals to homogeneous electric fields, that combines the modern theory of polarization (MTP) with the variation-perturbation framework is developed, at unrestricted order of…
Topology is now securely established as a means to explore and classify electronic states in crystalline solids. This review provides a gentle but firm introduction to topological electronic band structure suitable for new researchers in…
It is nowadays a quite diffuse idea that variations of polarisation in condensed matter theory are related to a "Berry phase". The derivation of the latter geometric phase is correct $\it{only if}$ the restrictive periodic gauge\cite{KS-V}…
We develop a general theory of electric polarization induced by inhomogeneity in crystals. We show that contributions to polarization can be classified in powers of the gradient of the order parameter. The zeroth order contribution reduces…
Bloch theory describes the electronic states in crystals whose energies are distributed as bands over the Brillouin zone. The electronic states corresponding to a (few) isolated energy band(s) thus constitute a vector bundle. The…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
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…
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…
We have developed and implemented a formalism for computing the structural response of a periodic insulating system to a homogeneous static electric field within density-functional perturbation theory (DFPT). We consider the thermodynamic…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The orbital motion of electrons in a three-dimensional solid can generate a pseudoscalar magnetoelectric coupling $\theta$, a fact we derive for the single-particle case using a recent theory of polarization in weakly inhomogeneous…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
A feature of the "modern theory" is that electric polarization is not well-defined in a metallic ground state. A different approach invokes the general existence of a complete set of exponentially localized Wannier functions, with respect…
Topological surface states, a new kind of electronic state of matter, have recently been observed on the cleaved surfaces of crystals of a handful of small band gap semiconductors. The underlying chemical factors that enable these states…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Recent theoretical advances have established that the electric polarization in an insulating crystal can be viewed as a multivalued quantity that is determined by certain Berry phases associated with the occupied Bloch bands. The…
Topological insulators have emerged as a major topic of condensed matter physics research with several novel applications proposed. Although there are now a number of established experimental examples of materials in this class, all of them…
The quantum-mechanical expression for the polarization of a crystalline solid does not bear any resemblance to the (trivial) expression for the dipole of a bounded crystallite; and in fact it has been proved via a conceptually different…
A synoptic view on the long-established theory of light propagation in crystalline dielectrics is presented, providing a new exact solution for the microscopic local electromagnetic field thus disclosing the role of the divergence-free…
The properties of semiconductors and functional dielectrics are defined by their response in electric fields, which may be perturbed by defects and the strain they generate. In this work, we demonstrate how diffraction-based X-ray…