We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space and the fully unfolded band structure. This provides an intuitive and valid approach not only for periodic, but also for systems with no translational symmetry. By refolding into the primitive Brillouin zone of the pristine crystal we recover the conventional unfolded bands. We implement our algorithm in the Siesta package. As an application, we study a set of benchmark examples, ranging from simple defects on crystals to systems with increasing complexity and of current interest, as the effect of external pressure on rotated graphene bilayers.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/1361-648X/ab6e8e | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Pseudogap in electron-doped cuprates: Strong correlation leading to band splitting.
Proc Natl Acad Sci U S A
January 2025
Department of Physics, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan.
The pseudogap phenomena have been a long-standing mystery of the cuprate high-temperature superconductors. The pseudogap in the electron-doped cuprates has been attributed to band folding due to antiferromagnetic (AFM) long-range order or short-range correlation. We performed an angle-resolved photoemission spectroscopy study of the electron-doped cuprates PrLaCeCuO showing spin-glass, disordered AFM behaviors, and superconductivity at low temperatures and, by measurements with fine momentum cuts, found that the gap opens on the unfolded Fermi surface rather than the AFM Brillouin zone boundary.
View Article and Find Full Text PDFDirectional Chiral Exciton Emission via Topological Polarization Singularities in all Van der Waals Metasurfaces.
Adv Mater
December 2024
School of Nano-Tech and Nano-Bionics, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China.
Monolayer transition metal dichalcogenides (TMDs) with strong exciton effects have enabled diverse light emitting devices, however, their Ångstrom thickness makes it challenging to efficiently manipulate exciton emission by themselves. Although their nanostructured multi-layer counterparts can effectively manipulate optical field at deep subwavelength thickness scale, these indirect band gap multi-layer TMDs are lack of strong luminescence, hindering their applications in light emitting devices. Here, the integration of monolayer TMDs is presented with nanostructured multi-layer TMDs, combining both strong exciton emission and optical manipulation in a single ultra-thin platform.
View Article and Find Full Text PDFUnveiling the role of sintering temperatures in the physical properties of Cu-Mg ferrite nanoparticles for photocatalytic application.
Heliyon
December 2024
Department of Physics, University of Dhaka, Dhaka, 1000, Bangladesh.
This research presents an explicit analysis of the effects of sintering temperature (T) on the structural, morphological, magnetic, and optical properties of CuMgFeO nanoferrites synthesized via the sol-gel method. To accomplish it, Cu-Mg ferrite NPs were sintered at temperatures ranging from 300 to 800 °C in increments of 100 with a constant holding duration of 5 h. Thermogravimetric analysis was used to observe the degradation of organic components and the thermally stable zone of the material.
View Article and Find Full Text PDFPolysulfide and persulfide-mediated activation of the PERK-eIF2α-ATF4 pathway increases Sestrin2 expression and reduces methylglyoxal toxicity.
Redox Biol
December 2024
Department of Analytical Biochemistry, Meiji Pharmaceutical University, 2-522-1 Noshio, Kiyose, Tokyo, 204-8588, Japan. Electronic address:
Unfolded protein response (UPR) is activated in cells under endoplasmic reticulum (ER) stress. One sensor protein involved in this response is PERK, which is activated through its redox-dependent oligomerization. Prolonged UPR activation is associated with the development and progression of various diseases, making it essential to understanding the redox regulation of PERK.
View Article and Find Full Text PDFA pressure-jump EPR system to monitor millisecond conformational exchange rates of spin-labeled proteins.
Protein Sci
December 2024
Department of Biophysics, Medical College of Wisconsin, Milwaukee, Wisconsin, USA.
Site-directed spin labeling electron paramagnetic resonance (SDSL-EPR) using nitroxide spin labels is a well-established technology for mapping site-specific secondary and tertiary structure and for monitoring conformational changes in proteins of any degree of complexity, including membrane proteins, with high sensitivity. SDSL-EPR also provides information on protein dynamics in the timescale of ps-μs using continuous wave lineshape analysis and spin lattice relaxation time methods. However, the functionally important time domain of μs-ms, corresponding to large-scale protein motions, is inaccessible to those methods.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!