相关论文: Implementation of Generalized Bloch Theorem Using …
We have employed the generalized Bloch theorem to evaluate the spin stiffness constants of 3$d$ transition metals (bcc-Fe, fcc-Co, and fcc-Ni) within the linear combination of pseudo-atomic orbitals (LCPAO). The spin stiffness constants…
The generalized Bloch theorem was applied to calculate the spin stiffness and to consider its tendencies when introducing the doping in zigzag graphene nanoribbons. To reach the intentions, two different flat spin spiral formations were…
We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
We propose a linear-combination-of-pseudo-atomic-orbitals scheme for a finite electric field method based on the modern theory of polarization. We derive the matrix elements of the effective potential for the field and the corresponding…
We present and discuss in detail practical techniques in formulating effective models to describe the dynamics of low-energy electrons in generic bilayer graphene. Starting from a tight-binding model using the $p_z$ orbital of carbon atoms…
We investigated the emergence of spin spiral ground state induced by the electric field in the bilayer zigzag graphene nanoribbons for the ferromagnetic edge states. To do that, we employed the generalized Bloch theorem to create flat…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
We describe a method for exactly diagonalizing clean $D$-dimensional lattice systems of independent fermions subject to arbitrary boundary conditions in one direction, as well as systems composed of two bulks meeting at a planar interface.…
We report a thorough study of the reducibility of edge correlation effects in graphene to much-simplified effective models for the edge states. The latter have been used before in specially tailored geometries. By a systematic investigation…
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane…
We study the transformation properties of the electron states in crystals with spin-orbit coupling, focusing primarily on the limitations of the frequently used pseudospin-1/2 description of twofold degenerate Bloch bands. Using the…
A representation is put forward for wave functions of quantum particles in periodic lattice potentials subjected to homogeneous time-periodic forcing, based on an expansion with respect to Bloch-like states which embody both the spatial and…
Recent advances in electron spin resonance techniques have allowed the manipulation of the spin of individual atoms, making magnetic atomic chains on superconducting hosts one of the most promising platform where topological…
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough…
The Bloch theorem enables reduction of the eigenvalue problem of the single-particle Hamiltonian that commutes with translational group. Based on a group theory analysis we present generalization of the Bloch theorem that incorporates all…
CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…
We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an…
We consider a monolayer of graphene under uniaxial, tensile strain and simulate Bloch oscillations for different electric field orientations parallel to the plane of the monolayer using several values of the components of the uniform strain…
We develop a generalization of the Schwinger boson and Holstein-Primakoff transformations that is applicable to ensembles of $N$ spin $1/2$'s with weak permutational symmetry. These generalized mappings are constructed by introducing two…