Related papers: Implementation of Generalized Bloch Theorem Using …
We investigate laser-induced torques in magnetically non-collinear ferromagnets with a spin-spiral magnetic structure using \textit{ab-initio} calculations. Since spin-spirals may be used to approximate the magnetization gradients locally…
We generalize the construction of time-reversal symmetry-breaking triple-component semimetals, transforming under the pseudospin-1 representation, to arbitrary (anti-)monopole charge $2 n$, with $n=1,2,3$ in the crystalline environment. The…
We propose a generalized composite fermion (CF) theory for fractional Chern insulators (FCIs) by adapting the quantum mechanics approach of CFs. The theoretical framework naturally produces an effective CF Hamiltonian and a wavefunction…
We present a first principles account of Bloch Walls on the basis of relativistic Spin-Density Functional Theory in the Local Density Approximation (LDA). We argue that calculations based on this description will provide useful and novel…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
Line-graph (LG) lattices are known for having flat bands (FBs) from the destructive interference of Bloch wavefunctions encoded in pure lattice symmetry. Here, we develop a generic atomic/molecular orbital design principle for FBs in non-LG…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both…
We extend Gor'kov theory to address superconducting pairing at high magnetic fields and general temperatures with arbitrary attractive interaction strength. This analysis begins with a new interpretation of the high-field Gor'kov gap…
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…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene M\"obius strips (GMS) are systematically investigated using first-principles density functional calculations. The…
This paper reports a reduced-order modeling framework of bladed disks on a rotating shaft to simulate the vibration signature of faults like cracks in different components aiming towards simulated data-driven machine learning. We have…
A generalized effective spin-chain model is developed for studies of strongly interacting spinor gases in a one-dimensional (1D) optical lattice. The spinor gas is mapped to a system of spinless fermions and a spin-chain. A generalized…
We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…