We use high-resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic and magnetic properties of LaNi, an itinerant magnetic system with a series of three magnetic transition temperatures upon cooling, which end in a weak antiferromagnetic ground state. Our APRES data reveal several electron and hole pockets that have hexagonal symmetry near the Γ point. We observe significant reconstruction of the band structure upon successive magnetic transitions at∼ 61 K,∼ 57 K and∼ 42 K. Several features observed in ARPES data were reasonably well reproduced by DFT calculations, while others were not. In particular, the flat band nearpredicted by DFT in antiferromagnet (AFM) state, was seemingly absent in ARPES data. Our results detail the effects of magnetic ordering on the electronic structure in a Ni-based weak AFM and highlight challenges of current computational methods.
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http://dx.doi.org/10.1088/1361-648X/acc629 | DOI Listing |
Dalton Trans
January 2025
Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam.
A theoretical investigation, employing density functional theory with the PBE functional and the Def2-TZVP basis set, comprehensively explores the geometric and electronic structures and properties of the boron doped scandium clusters BSc with = 2-3 and = 3-13. Introduction of B atoms significantly enhances the stability of the resulting clusters with respect to the initial counterparts. As the number of B atoms increases, the stability of the doped clusters improves, following the order: BSc > BSc > BSc > Sc.
View Article and Find Full Text PDFAppl Biochem Biotechnol
January 2025
Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia.
Diabetes affects approximately 422 million people worldwide, leading to 1.5 million deaths annually and causing severe complications such as kidney failure, neuropathy, and cardiovascular disease. Aldose reductase (AR), a key enzyme in the polyol pathway, is an important therapeutic target for managing these complications.
View Article and Find Full Text PDFActa Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Faculty of Electrical Engineering, Czestochowa University of Technology, 17 Al. Armii Krajowej, Częstochowa, PL-42200, Poland.
We report a complete set of elastic, piezooptic and photoelastic tensor constants of scheelite crystals CaMoO, BaMoO, BaWO and PbWO determined by density functional theory (DFT) calculations using the quantum chemical software package CRYSTAL17. The modulation parameter, i.e.
View Article and Find Full Text PDFMater Horiz
January 2025
School of Physical Science and Technology, School of Chemistry and Chemical Engineering, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China.
Metal halides are widely applied in solid-state lighting (SSL), optoelectronic devices, information encryption, and near-infrared (NIR) detection due to their superior photoelectric properties and tunable emission. However, single-component phosphors that can be efficiently excited by light-emitting diode (LED) chips and cover both the visible (VIS) and NIR emission regions are still very rare. To address this issue, (TPA)ZnBr:Sn/Mn (TPA = [(CHCHCH)N]) phosphors were synthesized by using the solvent evaporation method.
View Article and Find Full Text PDFChem Asian J
January 2025
Birla Institute of Technology and Science, Vidya Vihar, 333031, Pilani, INDIA.
Development of a competent and stable electrocatalyst coupled with photovoltaic system for the generation of green hydrogen, can be a plausible answer to the existing energy crisis. Herein, we have developed Ru doped Ni0.95Se via hydrothermal method as a bifunctional catalyst for overall water splitting coupled with photovoltaic system.
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