Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Stacking‐engineered heterostructures in transition metal dichalcogenides
S Wang, X Cui, C Jian, H Cheng, M Niu, J Yu… - Advanced …, 2021 - Wiley Online Library
The layer‐by‐layer assembly of 2D transition metal dichalcogenide monolayer blocks to
form a 3D stack, with a precisely chosen sequence/angle, is the newest development for …
form a 3D stack, with a precisely chosen sequence/angle, is the newest development for …
Intralayer charge-transfer moiré excitons in van der Waals superlattices
Moiré patterns of transition metal dichalcogenide heterobilayers have proved to be an ideal
platform on which to host unusual correlated electronic phases, emerging magnetism and …
platform on which to host unusual correlated electronic phases, emerging magnetism and …
PyProcar: A Python library for electronic structure pre/post-processing
Abstract The PyProcar Python package plots the band structure and the Fermi surface as a
function of site and/or s, p, d, f-projected wavefunctions obtained for each k-point in the …
function of site and/or s, p, d, f-projected wavefunctions obtained for each k-point in the …
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
We use a band unfolding technique to recover an effective primitive cell picture of the band
structure of graphene under the influence of different types of perturbations. This involves …
structure of graphene under the influence of different types of perturbations. This involves …
Small Fermi pockets intertwined with charge stripes and pair density wave order in a kagome superconductor
The kagome superconductor family AV 3 Sb 5 (A= Cs, K, Rb) emerged as an exciting
platform to study exotic Fermi surface instabilities. Here, we use spectroscopic-imaging …
platform to study exotic Fermi surface instabilities. Here, we use spectroscopic-imaging …
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
We show that the spectral weights W m K ⃗ (k ⃗) used for the unfolding of two-component
spinor eigenstates| ψ m K ⃗ SC〉=| α〉| ψ m K ⃗ SC, α〉+| β〉| ψ m K ⃗ SC, β〉 can be …
spinor eigenstates| ψ m K ⃗ SC〉=| α〉| ψ m K ⃗ SC, α〉+| β〉| ψ m K ⃗ SC, β〉 can be …
Visualization of the flat electronic band in twisted bilayer graphene near the magic angle twist
Bilayer graphene has been predicted to host a moiré miniband with flat dispersion if the
layers are stacked at specific twist angles known as the'magic angles',. Recently, twisted …
layers are stacked at specific twist angles known as the'magic angles',. Recently, twisted …
Extracting versus effective band structure from supercell calculations on alloys and impurities
V Popescu, A Zunger - Physical Review B—Condensed Matter and Materials …, 2012 - APS
The supercell approach to defects and alloys has circumvented the limitations of those
methods that insist on using artificially high symmetry, yet this step usually comes at the cost …
methods that insist on using artificially high symmetry, yet this step usually comes at the cost …
Orbital textures and charge density waves in transition metal dichalcogenides
Low-dimensional electron systems, as realized in layered materials, often tend to
spontaneously break the symmetry of the underlying nuclear lattice by forming so-called …
spontaneously break the symmetry of the underlying nuclear lattice by forming so-called …