Article
Computer Science, Interdisciplinary Applications
Nariman Abu el Kher, Israa Zeid, Nayla El-Kork, Mahmoud Korek
Summary: The electronic structure of alkaline-earth metal hydride cations SrH+ and BaH+ have been studied, with various spectroscopic parameters and rovibrational constants determined.
These substances play a crucial role in the absorption spectrum of the sun, making theoretical studies on them essential.
JOURNAL OF COMPUTATIONAL SCIENCE
(2021)
Article
Chemistry, Physical
Ben Shpiro, Marcel David Fabian, Eran Rabani, Roi Baer
Summary: In this paper, we develop a formalism for calculating forces on the nuclei within a nonorthogonal atom-centered basis set representation and apply it to a peptide solvated in water. We use an embedded-fragment approach to reduce statistical errors and find that the systematic bias is sufficiently small when using 120 stochastic orbitals.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Hyeri Yoo, Kyeong-Seok Lee, Sahn Nahm, Gyu Weon Hwang, Sangtae Kim
Summary: The study investigates the impact of ligand chemistry and coverage on InP surface properties using density functional theory calculations, revealing that different ligands result in different crystal shapes and surface states are altered upon ligand adsorption.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
A. Amudhavalli, R. Rajeswarapalanichamy, R. Padmavathy, M. Manikandan, M. Santhosh, K. Iyakutti
Summary: The electronic structure, elastic, optical, and thermal properties of chalcopyrite solar cell compounds were systematically studied, showing their potential as effective candidates for solar cell devices. The materials displayed direct band gap semiconducting behavior and were found to be dynamically stable, with calculated lattice constants in good agreement with existing data. Additionally, the energy band gap was observed to increase with gallium concentration, indicating the possibility of tuning the properties for specific applications.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Optics
Xiaoyan Cao, Michael Dolg
Summary: The electronic structure and luminescent properties of a strongly luminescent and highly oxygen-sensitive Tb(III) complex were studied. The mechanism of luminescence quenching in the presence of oxygen was analyzed, revealing that energy transfer to oxygen after initial photoexcitation of the ligand leads to luminescence quenching. Comparisons with a similar Sm(III) complex showed differences in luminescence quantum yield and oxygen quenching behavior.
JOURNAL OF LUMINESCENCE
(2022)
Review
Physics, Multidisciplinary
Antia S. Botana, Kwan-Woo Lee, Michael R. Norman, Victor Pardo, Warren E. Pickett
Summary: The discovery of superconductivity in thin films of infinite-layer hole-doped NdNiO2 has reignited research on high-temperature superconductivity. The debate over the relationship between nickelates and cuprates, and the focus on the differences between nickel and copper, continues. Recent studies have explored the electronic structures of layered NiO2 materials to compare them with cuprates and identify future research directions.
FRONTIERS IN PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Yuchen Liu, Yu Zhou, Dechang Jia, Zhihua Yang, Daxin Li, Bin Liu
Summary: This study investigates the atomic structural features and mechanical properties of Si2BC3N using ab-initio calculations. It clarifies the chemical bonding types and their proportion, and identifies the tetrahedral and trigonal configurations and their nesting, which contribute to the flexibility of structural characteristics. The balance between tetrahedral and trigonal features through composition tailor is believed to be an effective way for the design of Si-B-C-N ceramics for structural applications.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
D. M. S. Brito, A. F. Lima, M. V. Lalic
Summary: In this study, the magnetic, electronic, and optical properties of multiferroic HoMnO3 compound were investigated using non-collinear spin density functional theory. The results showed that HoMnO3 exhibits similar photoferroic properties to isostructural LuMnO3 and YMnO3, making it a potential material for photovoltaic applications. The calculated band gaps and dielectric tensor spectra were in good agreement with experimental findings, supporting the reliability of the study.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Physical
Taifeng Liu, Xingfan Zhang, Jingcheng Guan, C. Richard A. Catlow, Aron Walsh, Alexey A. Sokol, John Buckeridge
Summary: BiVO4 (BVO) is an important photocatalytic and ferroelastic material. In this study, the unexpected phase transition behavior of BVO is investigated. It is found that using a hybrid density functional, the phase transition can be accurately described. The underestimated polarizability of Bi3+ ion and the overestimated effective radius of Bi3+ ion are identified as the key factors contributing to this surprising behavior. These findings have significant implications for the study of materials with similar phase transitions.
CHEMISTRY OF MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Cihan Parlak
Summary: This study investigates the electronic and lattice properties of hexagonal SrGa2 binary system under external pressure using first-principles calculation methods. It examines fundamental quantities such as phonon dispersion curves, electronic band structures, Fermi surface topologies, and their relationship with the superconducting properties of SrGa2 material. Results show that information obtained directly from electronic band structures and Fermi surfaces is insufficient to explain the superconductivity phenomenon of these materials.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Soumen Bhattacharyya, James F. Harrison
Summary: The theoretical investigation of the TiC molecule, consistent with recent experimental findings, reveals the complex bonding between Ti and C atoms involving double-pi and half-sigma bonds. The dipole moment and bonding of electronic states are significantly influenced by the 4s-4p occupation.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Nanoscience & Nanotechnology
Rui Zhu, Zhibin Gao, Qijie Liang, Junxiong Hu, Jian-Sheng Wang, Cheng-Wei Qiu, Andrew Thye Shen Wee
Summary: Anisotropic magnetoresistance has been studied and demonstrated in layered non-magnetic semiconducting PdSe2 flakes, showing differences in magnetoresistance along different crystalline axes. The magnetoresistance can be flexibly tuned by applying a gate voltage, supported by ab initio density functional calculations. These findings advance the understanding of magnetoresistance in anisotropic transition-metal dichalcogenides and pave the way for potential applications in anisotropic spintronic devices.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Vishnu Sudarsanan, Anu Maria Augustine, P. Ravindran
Summary: This study addresses the low electronic conductivity issue in nitridophosphate-based materials by partially substituting transition metal at the manganese site. The findings suggest that partial substitution of copper/silver at the manganese site could be a promising strategy for improving the electronic conductivity of nitridophosphate materials without compromising their beneficial properties, making them suitable for use in higher energy density Na-ion batteries.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2024)
Article
Chemistry, Multidisciplinary
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Summary: A thorough theoretical analysis using density functional theory (DFT) has been performed to investigate the general physical features of RbTaSi and RbTaGe alloys. It is found that these alloys have stable ferromagnetic phase and exhibit half-metallic nature, making them suitable for spintronic applications.
Article
Chemistry, Multidisciplinary
Piotr Ruszala, Maciej J. Winiarski, Malgorzata Samsel-Czekala
Summary: The electronic structures and microscopic electronic properties of novel La1_xTlxN rock-salt materials have been studied. La0.5Tl0.5N exhibits metallic character, while La0.75Tl0.25N is similar to LaSb and LaBi. Topologically non-trivial characteristics are expected in these nitride materials.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)