Related papers: Unfolding first-principles band structures
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
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 show that the spectral weights $W_{m\vec K}(\vec k)$ used for the unfolding of two-component spinor eigenstates $| {\psi_{m\vec K}^\mathrm{SC}} > = | \alpha > | {\psi_{m\vec{K}}^\mathrm{SC, \alpha}} > + | \beta > |…
Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…
Discoveries of topological states and topological materials reshape our understanding of physics and materials over the last 15 years. First-principles calculations have been playing a significant role in bridging the theory of topology and…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
We show, for the first time, how to calculate photonic band structures for metals and other dispersive systems using an efficient Order N scheme. The method is applied to two simple periodic metallic systems where it gives results in close…
In crystalline solids, disorder breaks translational symmetry and obscures k-resolved Bloch states, limiting an accurate description of wavefunction-based observables. In this work, we present a method that unfolds not only the band…
Scattering methods are widely used in many research areas to analyze and resolve material structures. Given the importance, a large number of full textbooks are devoted to this topic. However, technical details in experiments and…
Using unfolded top-quark decay data we can measure the top quark mass, as well as search for unexpected kinematic effects. We present a new generative unfolding method for the two tasks and show how they both benefit from unbinned,…
We propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
This paper presents phononic band-structure calculation results obtained using a mixed variational formulation for 1-, and 2-dimensional unit cells. The formulation itself is presented in a form which is equally applicable to 3-dimensiomal…
Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space…