ﻻ يوجد ملخص باللغة العربية
We propose a new unfolding scheme to analyze energy spectra of complex large-scale systems which are inherently of multi-periodicity. Considering twisted bilayer graphene (tBLG) as an example, we first show that the conventional unfolding scheme in the past using a single primitive-cell representation causes serious problems in analyses of the energy spectra. We then introduce our multi-space representation scheme in the unfolding method and clarify its validity for tBLG. Velocity renormalization of Dirac electrons in tBLG is elucidated in the present unfolding scheme.
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., primitive-cell or su
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions fro
Very sensitive responses to external forces are found near phase transitions. However, phase transition dynamics and pre-equilibrium phenomena are difficult to detect and control. We have directly observed that the equilibrium domain structure follow
Optimization of materials performance for specific applications often requires balancing multiple aspects of materials functionality. Even for the cases where generative physical model of material behavior is known and reliable, this often requires s
With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials. Theoretical XAN