相关论文: Exploiting $\vartheta -$functions for the identifi…

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…

Electronic bands in crystals are described by an ensemble of Bloch wave functions indexed by momenta defined in the first Brillouin Zone, and their associated energies. In an insulator, an energy gap around the chemical potential separates…

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…

Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also…

Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…

The Bloch wavefunction leads either to mathematically impossible consequences or suggests that the ground state energy is a function of size and shape when the geometry of large crystals is considered in detail. It is incompatible with the…

Band topology of materials describes the extent Bloch wavefunctions are twisted in momentum space. Such descriptions rely on a set of topological invariants, generally referred to as topological charges, which form a characteristic class in…

The theoretical identification of crystalline topological materials has enjoyed sustained success in simplified materials models, often by singling out discrete symmetry operations protecting the topological phase. When band structure…

The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…

Bloch's theorem is the centerpiece of topological band theory, which itself has defined an era of quantum materials research. However, Bloch's theorem is broken by a perpendicular magnetic field, making it difficult to study topological…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

Topology and geometry are essential to our understanding of modern physics, underlying many foundational concepts from high energy theories, quantum information, and condensed matter physics. In condensed matter systems, a wide range of…

We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable…

We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a…

Band formation in periodic media is a central topic in undergraduate solid-state physics, typically introduced through Bloch's theorem as an eigenvalue problem in reciprocal space for infinitely periodic systems. While mathematically…

Symmetries crucially underlie the classification of topological phases of matter. Most materials, both natural as well as architectured, possess crystalline symmetries. Recent theoretical works unveiled that these crystalline symmetries can…

Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In…

We describe some applications of group- and bundle-theoretic methods in solid state physics, showing how symmetries lead to a proof of the localization of electrons in gapped crystalline solids, as e.g. insulators and semiconductors. We…

We demonstrate that the spatial profiles of both propagating and evanescent Bloch-modes in a periodic structure can be extracted from a single measurement of electric field at the specified optical wavelength. We develop a systematic…

Nanobeam electron diffraction can probe local structural properties of complex crystalline materials including phase, orientation, tilt, strain, and polarization. Ideally, each diffraction pattern from a projected area of a few unit cells…