Article
Physics, Multidisciplinary
Memoona Mehmood, Muhammad Nasir Rasul, Altaf Hussain, Muhammad Amir Rafiq, Muhammad Nadeem Khan, Faisal Iqbal
Summary: The crystal structure, electronic, bonding, and optical properties of monoclinic and trigonal phases of LiBaPO4 compound were investigated using density functional theory. The study revealed differences in the properties of the two phases, with the P-O bond showing the highest strength. Optical properties suggest that the trigonal phase may be suitable for photovoltaic applications.
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
Engineering, Electrical & Electronic
K. Souleh, T. Smain, H. Lidjici, B. Lagoun, M. Boucenna, N. Bouarissa
Summary: The first-principles density-functional calculations were applied to study the band structure and magnetization of Zn1-xCoxO ternary magnetic alloys in three phases. The alloy was found to exhibit semiconductor character with gap nature dependent on the phase. Analysis of electronic charge density revealed a partially covalent bonding in ZnO, which weakens with increasing Co concentration. CoO was observed to have different total magnetizations in different phases.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Physics, Applied
Khoveto Vero, Riyajul Islam, J. P. Borah
Summary: L1(0)-MnAl exhibits excellent magnetic properties and has the potential to bridge the gap between hard ferrite and rare-earth based permanent magnets. The structure stability and uniaxial magnetic anisotropy energy (K-u) are key factors for its applications. This study investigates the effects of C-doping and Fe substitution on the structural stability and magnetic properties of L1(0)-MnAl, and finds that the introduction of C and Fe can enhance the structure stability and increase K-u.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Dinara N. Sagatova, Nursultan E. Sagatov, Pavel N. Gavryushkin, Maksim Banaev, Konstantin D. Litasov
Summary: Novel structures of alkali metal orthocarbonates were discovered in this study, showing stability under high pressure and structural similarity to orthosilicates of the same metal. Additionally, the P-T phase diagrams of lithium, sodium, and potassium oxides were calculated for the first time, revealing high-pressure phase transitions and high-temperature phase transitions in the Na2O and K2O systems.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Materials Science, Multidisciplinary
S. Kurganskii, O. A. Dezhina, M. D. Manyakin, E. Parinova, D. A. Koyuda, S. Yu Turishchev
Summary: First-principles calculations were performed on the electronic structure of crystalline silicon and its dioxide using density functional theory. The calculated spectra were used as a reference for modeling the X-ray absorption spectra of real silicon samples. A comparison between the results of the first-principles calculations and high-resolution synchrotron experiments demonstrated the potential for detailed study of complex silicon-oxygen systems.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Physical
Fedor Y. Naumkin
Summary: The study of composite nanosystems focused on the molecular interfaces between materials like carbon and aluminum reveals the possibility of symmetric aluminum clusters with the insertion of suitable carbon skeletons. Brighter IR spectra and high focus on core-shell isomers are found, indicating potential applications in molecular electronics. Structural details of the system are reflected in the IR spectra, facilitating experimental analysis and detection of species formation and transformation.
JOURNAL OF PHYSICAL CHEMISTRY A
(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
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)
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
Physics, Applied
Rita Maji, Eleonora Luppi, Elena Degoli
Summary: The interfacial structure of a silicon grain boundary (Si-GB) has a significant impact on its chemical functionalization and various physical-chemical properties of the material. This study provides an atomistic understanding of the role of the GB interface and its importance in high performance technological applications. The influence of different sigma 3{1121 Si-GB models on the structural reconstruction and properties of the GB interface has been investigated, along with the impact of vacancies and light impurities. The behavior of (1 x 1) and (1 x 2) models is significantly different under the influence of vacancies and the segregation of impurities.
JOURNAL OF APPLIED PHYSICS
(2022)
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
Materials Science, Multidisciplinary
Masao Obata, Takao Kotani, Tatsuki Oda
Summary: We used an advanced approach, quasiparticle self-consistent GW, to investigate the electronic structure of a ferromagnetic shape memory alloy Ni2MnGa without the need for empirical parameters. We found that the Ni e(g) orbitals in the cubic phase, which contribute to the martensite phase transition, are located at the Fermi level, providing a clear origin of the band Jahn-Teller (JT) effect. Instabilities responsible for modulated structures were found to be an intrinsic property of the electronic states, and their Fermi surface nesting depends on subtle changes in the magnetic moment.
PHYSICAL REVIEW MATERIALS
(2023)
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
Physics, Multidisciplinary
Chun-Xiao Liu, William S. Cole, Jay D. Sau
PHYSICAL REVIEW LETTERS
(2019)
Article
Physics, Multidisciplinary
M. F. Maghrebi, A. Gorshkov, J. D. Sau
PHYSICAL REVIEW LETTERS
(2019)
Article
Multidisciplinary Sciences
William S. Cole, Junhyun Lee, Khan W. Mahmud, Yahya Alavirad, I. B. Spielman, Jay D. Sau
SCIENTIFIC REPORTS
(2019)
Article
Materials Science, Multidisciplinary
Amit Nag, Jay D. Sau
Article
Materials Science, Multidisciplinary
Yi-Hua Lai, Jay D. Sau, Sankar Das Sarma
Article
Materials Science, Multidisciplinary
Huan-Kuang Wu, Jay D. Sau
Article
Materials Science, Multidisciplinary
Haining Pan, Jay D. Sau, Tudor D. Stanescu, S. Das Sarma
Article
Materials Science, Multidisciplinary
Chun-Xiao Liu, Jay D. Sau, Tudor D. Stanescu, S. Das Sarma
Article
Materials Science, Multidisciplinary
Yingyi Huang, Jay D. Sau, Tudor D. Stanescu, S. Das Sarma
Article
Materials Science, Multidisciplinary
Doru Sticlet, Jay D. Sau, Anton Akhmerov
Article
Materials Science, Multidisciplinary
Ching-Kai Chiu, Jay D. Sau, S. Das Sarma
Article
Materials Science, Multidisciplinary
Yingyi Huang, F. Setiawan, Jay D. Sau
Article
Materials Science, Multidisciplinary
Chun-Xiao Liu, Jay D. Sau, S. Das Sarma
Article
Materials Science, Multidisciplinary
Yingyi Huang, Haining Pan, Chun-Xiao Liu, Jay D. Sau, Tudor D. Stanescu, S. Das Sarma
Article
Materials Science, Multidisciplinary
Yahya Alavirad, Junhyun Lee, Ze-Xun Lin, Jay D. Sau