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Exploring wide gap semiconductor characteristics in -pinene crystals: insights from density functional theory.
J Mol Model
November 2024
PPGQ-GERATEC, State University of Piauí, 64002-150, Teresina, PI, Brazil.
Context: -Pinene, a bicyclic monoterpene found extensively in the essential oils of conifers, has shown potential in pharmacological applications. This study theoretically investigates the structural and electronic properties of the (1S)- - -pinene crystal, focusing on its potential for nanoelectronic applications due to the observed wide band gap. Structural analysis revealed that the crystal's unit cell contains 104 atoms with orthorhombic symmetry, and its lattice parameters show excellent agreement with experimental data.
View Article and Find Full Text PDFImproved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce-Lu).
J Chem Phys
October 2024
Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China.
The first-principles quantum chemical computations often scale as Nk (N = basis sets; k = 1-4 for linear scaling, Hartree-Fock or density functional theory methods), which makes the development of accurate pseudopotentials and efficient basis sets necessary ingredients in modeling of heavy elements such as lanthanides and actinides. Recently, we have developed 4f-in-core norm-conserving pseudopotentials and associated basis sets for the trivalent lanthanides [Lu et al., J.
View Article and Find Full Text PDFFirst-principles study of the structure, electronic and optical properties of monolayer ZrX (X = S, Se, Te).
J Mol Model
August 2024
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.
Article Synopsis
- - The study of single-layer transition metallic chalcogenides ZrX (where X = S, Se, Te) using density functional theory shows they behave as semiconductors, with key contributions to electronic states coming from Zr-d and X-p orbitals.
- - It was found that applying b-axis and biaxial strain significantly affects the bandgap and density of states, with the density of states peaking under biaxial strain, aiding in the substrate selection for developing two-dimensional ZrX materials.
- - Optical property calculations reveal that ZrX exhibits strong optical anisotropy, with varying light absorption efficiency based on electric field polarization direction, indicating potential applications in visible optical devices.
Coherent spin transport in a copper protein.
J Mol Model
June 2024
Department of Technology, National Institute of Technology, Nara College, Yatacho 22, Yamato-koriyama, Nara, Japan.
Context: The coherent electron/spin transport in azurin, a species of copper protein, was calculated based on the Landauer model. The research is motivated by the fast electron transport and spin selectivity/polarization in azurin, which have been reported in relation to the chiral-induced spin selectivity of the peptide structure. The calculated spin polarization of copper proteins was large.
View Article and Find Full Text PDFInvestigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO Phases: A Density Functional Theory Approach.
ACS Omega
November 2023
Department of Physics, University School of Sciences, Gujarat University, Navrangpura, Ahmedabad 380 009, Gujarat, India.
The significance of strontium oxide (SrO) and strontium peroxide (SrO) is currently being investigated as one of the countless potential uses for green energy. However, few studies have examined the distinctive properties of several phases of SrO and SrO. In order to fill this research gap, we have conducted a study on their various properties through "density functional theory (DFT)" under ideal conditions.
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