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Theoretical study on the prediction of optical properties and thermal stability of fullerene nanoribbons.
Sci Rep
November 2024
College of Science, Liaoning Petrochemical University, Fushun, 113001, People's Republic of China.
In this work, we predicted two different configurations of fullerene nanoribbons (quasi-hexagonal phase (qHP) and quasi-tetragonal phase (qTP)) based on two-dimensional fullerenes, with widths of 1, 2, and 3 fullerene units, respectively. Based on first-principles calculations and ab-initio molecular dynamics (AIMD), the thermal stability and optical properties of six fullerene nanoribbons were predicted. AIMD studies indicate that wider qHP nanoribbons (qHPs) exhibit better thermal stability, while increased temperatures lead to greater instability.
View Article and Find Full Text PDFInfrared Spectroscopy of Phase Transitions in the Lowest Landau Levels of Bilayer Graphene.
Phys Rev Lett
November 2024
Department of Physics, Washington University in St. Louis, 1 Brookings Drive, St. Louis, Missouri 63130, USA.
We perform infrared magnetospectroscopy of Landau level (LL) transitions in dual-gated bilayer graphene. At ν=4 when the zeroth LL (octet) is filled, two resonances are observed indicating the opening of a gap. At ν=0 when the octet is half-filled, multiple resonances disperse nonmonotonically with increasing displacement field, D, perpendicular to the sheet, showing a phase transition at modest displacement fields from a canted antiferromagnet (CAFM) to the layer-polarized state, with a gap that opens linearly in D.
View Article and Find Full Text PDFLocal Exchange Integrand: Looking into Quantum Contributions to Chemical Bonds.
J Phys Chem A
December 2024
Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, 62209 Cuernavaca, Mor, Mexico.
In this work, we present maps of the integrand of the exchange energy (,) in terms of atomic contributions. This quantity helps to improve the understanding of this quantum correction in chemical bonding. With a set of covalent and noncovalent diatomic molecules, we show that it is possible to develop useful vocabularies for identifying regions where the exchange correction removes or adds electrons predicted by the classical Coulomb term.
View Article and Find Full Text PDFMagnetic stability, Fermi surface topology, and spin-correlated dielectric response in monolayer 1T-CrTe.
Phys Chem Chem Phys
November 2024
Department of Physics, Astronomy, and Geosciences, Towson University, 8000 York Road, Towson, MD 21252, USA.
We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe. Our results show that the AFM order is lower in energy and thus is the ground state. By tuning the lattice parameters, the AFM order can transition to the FM order, in good agreement with experimental observation.
View Article and Find Full Text PDFPredicting the characteristics of a CB monolayer with ultrahigh carrier mobility.
Front Chem
October 2024
School of Automation and Information Engineering, Xi'an University of Technology, Xi'an, China.
Two-dimensional materials have excellent electronic and optical properties, suggesting absolute advantages in nanodevices. In this work, a new two-dimensional material with a puckered structure, a CB monolayer, is proposed. The material presents dynamic and thermal stability calculated by first-principle simulations.
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