Article
Chemistry, Multidisciplinary
Dhan Raj Lawati, Hari Krishna Neupane, Dinesh Kumar Chaudhary, Pitamber Shrestha, Rajendra Prasad Adhikari, Leela Pradhan Joshi, Rajendra Parajuli
Summary: This study investigates the properties of MgZnO3 perovskite using first-principles calculation. The results show that it has a stable cubic phase with a lattice constant of 3.71-3.81 Å. The band structure analysis reveals an indirect band gap energy of 0.92-1.77 eV, indicating its suitability for photovoltaic and photocatalytic devices. The optical characterization indicates potential application in optoelectronic devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Inorganic & Nuclear
A. K. Kushwaha, A. E. Genc, A. Ozdemir, M. Guler, S. Ugur
Summary: The MAX phase compounds, known as compounds with general formula Mn+1AXn, have great potential for technological applications due to their metallic and ceramic properties, along with unique mechanical and chemical properties. This study investigates the structural, electronic, optical, and elastic properties of newly predicted MAX phase compounds Ti2BrB, Ti2BrC, and Ti2BrN using first-principles density functional theory. The results show that Ti2BrB and Ti2BrN are chemically and mechanically stable, while Ti2BrC is also dynamically stable.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Bita Farhadi, Dexu Zheng, Lu Liu, Jishuang Liu, Haoxiang Zhang, Lei Peng, Kai Wang, Shengzhong Liu
Summary: In this study, the physical properties of XSrI3 perovskite materials under pressure conditions were investigated using density-functional theory. It was found that applying pressure resulted in a reduction in lattice parameters and enhanced atom interactions, consequently influencing band structure and electronic states. The results suggest that pressure can potentially broaden light absorption range and improve optical performance in perovskite materials.
Article
Engineering, Electrical & Electronic
Arvind Kumar, Manish Kumar, R. P. Singh
Summary: The double perovskite oxide Ba2YbTaO6 (BYT) exhibits half-metallic ferromagnetic properties and shows significant potential for applications in UV-based opto-electronic devices and spintronic devices.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
K. Deepthi Jayan, Varkey Sebastian
Summary: In this study, the lead-free and non-toxic perovskite rubidium germanium iodide (RbGeI3) was analyzed using density functional theory to assess its structural, mechanical, elastic, optoelectronic, thermoelectric and thermodynamic properties for photovoltaic applications. The material showed potential as an absorber material for perovskite solar cells, with suitable energy band gap and absorption coefficient. However, instability in the structure was observed at higher temperatures.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Janpreet Singh, Harpreet Kaur, Gurinder Singh, Surya Kant Tripathi
Summary: This study investigates the structural, electronic, elastic, and thermoelectric properties of inorganic halide perovskite AgCdX3 (X = F and Cl) using density functional theory and first-principles calculations. The results indicate that AgCdCl3 has a higher figure of merit (ZT) compared to AgCdF3 at any temperature. Experimentalists can use these findings as a guide to develop high-efficiency thermoelectric materials.
MATERIALS TODAY ENERGY
(2021)
Article
Physics, Condensed Matter
Zebin Li, Mao Yang, Lianbi Li, Zheyan Tu, Lixun Song, Binbin Ding, Rong Wang, Yongkang Xu
Summary: This paper investigates the electronic structure, optical properties, and thickness-dependent solar cell characteristics of Methylammonium iodo bismuthate (CH3NH3)3Bi2I9 (MBI). The results show that MBI has good stability and non-toxicity, with a band gap of 2.10 eV, indicating potential for more efficient solar cells.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Physics, Applied
T. R. Hammad
Summary: In this paper, theoretical investigations of the structural, elastic, and thermal properties of Zn3P2 material were conducted using Quantum ESPRESSO code based on density functional theory. The GGA exchange correlation-functional was utilized to model the atomic interaction. Structural optimization was first performed, followed by the determination of elastic constants and moduli. Thermo_pw code was used to calculate thermodynamic properties.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2023)
Article
Chemistry, Inorganic & Nuclear
Souhila Bouguima, Tarik Ouahrani, Amina Bouheddadj, Maxime Le Roux, Daniel Errandonea, Michael Badawi
Summary: Hybrid perovskites have shown high stability and promising optoelectronic performance for solar cells. This study used density-functional theory to investigate how atomic substitution can design their optoelectronic properties, particularly focusing on changing the halogen atom for structural, electronic, and optical effects. The results indicate that tuning the halogen atom can change the band gap and enhance resonances in the ultraviolet domain, making hybrid perovskites good candidates for photo-responsive devices.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
R. Sundheep, Ankit Jain
Summary: In this study, density functional theory calculations are used to investigate the effect of interfacial defects on the stability and electronic properties of perovskite heterojunctions. The results reveal that interstitial Pb/Sn defects lead to the formation of dimer bonds, while halide vacancy defects enhance the interaction between neighboring cations.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
M. E. A. Miloudi, Y. Liu, Y. Ge, O. Ouadah, Y. Ren
Summary: Density functional theory was used to explore the properties of RbMgH3 and CsMgH3 doped with alkali metals, revealing their mechanical characteristics and the impact on electronic structure, absorption coefficient, and reflectivity.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Henry I. Eya, Nelson Y. Dzade
Summary: Chalcogenide perovskites have emerged as promising alternatives to conventional hybrid organic-inorganic halide perovskites due to their thermal and chemical stability. In this study, we used density functional theory to characterize the properties of BaZrS3, one of the most promising chalcogenide perovskites. We found that BaZrS3 has desirable characteristics for efficient photovoltaic applications, including a direct bandgap, high absorption coefficient, low reflectivity, and low refractive index.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Sahil Dani, Rakesh Kumar, Hitesh Sharma, R. J. Choudhary, Navdeep Goyal, Pawanpreet Kaur, Rabia Pandit
Summary: Thin films of double perovskite ruthenates, Ba2DyRuO6 (BDRO) and Sr2DyRuO6 (SDRO), have been successfully grown using pulsed laser deposition technique. The BDRO sample exhibits cubic structure, while the SDRO sample exhibits monoclinic structure. Magnetization measurements show ferromagnetism in BDRO and paramagnetism in SDRO, but both films exhibit canted antiferromagnetism at lower temperatures (5 K). The absence of magnetic ordering in the thin films may be due to modifications in superexchange interactions, exchange bias, stress-strain, or uncompensated spins. UV-visible measurements suggest that the band gaps of the thin films are influenced by the A-site elements (Sr/Ba), indicating their insulating nature. First principles calculations using DFT provide further insight into the experimental data. These insulating-antiferromagnetic thin films may be important for spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ibtihal M. Alsalamah, Amiruddin Shaari, Norah A. M. Alsaif, Shehu Aminu Yamusa, G. Lakshminarayana, Najeh Rekik
Summary: In this study, the structural, optical, and electronic properties of RbPbX3 (where X is Cl or F) perovskite crystals were investigated using computational methods. The aim was to explore innovative perovskite materials for use in solar cells, as perovskite crystals have shown remarkable improvement in power conversion efficiency (up to 25% to date). The optimal lattice constants and lowest total energy of the two perovskite crystals were determined, and their electronic properties, absorption coefficients, refractive index, and conductivity were analyzed. The study revealed the great potential of these perovskite crystals for solar cell applications.
Article
Chemistry, Physical
Sahil Dani, A. Arya, Hitesh Sharma, Rakesh Kumar, Navdeep Goyal, Ravi Kumar, Rabia Pandit
Summary: We investigated the structural, electronic, and vibrational characteristics of Ba2GdRuO6 and Sr2GdRuO6 double perovskite ruthenates through experimental and theoretical analysis. The experimental results revealed that Ba2GdRuO6 has a cubic structure, while Sr2GdRuO6 has a monoclinic structure. The theoretical calculations matched well with the experimental values. These findings are important for a better understanding of the properties of these materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Optics
J. Konceviciute, S. Kucas, A. Kyniene, S. Masys, V Jonauskas
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2019)
Article
Astronomy & Astrophysics
Ausra Kyniene, Sigitas Kucas, Sarunas Masys, Valdas Jonauskas
ASTRONOMY & ASTROPHYSICS
(2019)
Article
Optics
S. Kucas, P. Drabuzinskis, A. Kyniene, S. Masys, V. Jonauskas
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2019)
Article
Chemistry, Physical
S. Masys, Z. Rinkevicius, J. Tamuliene
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
S. Masys, Z. Rinkevicius, J. Tamuliene
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Astronomy & Astrophysics
Sigitas Kucas, Ausra Kyniene, Sarunas Masys, Valdas Jonauskas
ASTRONOMY & ASTROPHYSICS
(2020)
Article
Astronomy & Astrophysics
Sigitas Kucas, Ausra Kyniene, Sarunas Masys, Valdas Jonauskas
Summary: The study investigates multiple photoionization for the K shell in the Fe atom and finds that sextuple-photoionization cross sections dominate for all levels of the 3d(6)4s(2) configuration. The cross sections strongly depend on the initial level for which the photoionization is investigated. The study also determines partial photoionization cross sections to the configurations of the produced ions and identifies the main sequences of the radiative and Auger cascade following the photoionization process. Additionally, the presented ion yields for subconfigurations and levels are compared with previous calculations, showing a strong overestimation of ion yields for the Fe7+-Fe10+ ions.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Physics, Atomic, Molecular & Chemical
A. Kyniene, S. Kucas, S. Masys, V Jonauskas
Summary: Electron-impact single ionization was investigated for the ground and long-lived configurations of Fe3+ ion, with differences in cross sections reaching 11% and 17% respectively. Excitation autoionization showed larger variations in cross sections compared to direct ionization. Despite this, direct ionization for the ground configuration had better agreement compared to the long-lived configuration.
ATOMIC DATA AND NUCLEAR DATA TABLES
(2021)
Article
Chemistry, Physical
Sarunas Masys, Valdas Jonauskas, Zilvinas Rinkevicius
Summary: The electronic g-tensor calculations for dangling bonds introduced into nanodiamonds with four different functional groups on their surfaces show that the shape of nanodiamonds significantly impacts the energetics and g-shifts of the dangling bonds, while the influence of size is less pronounced. Hydroxylated and aminated nanodiamonds exhibit different variations in g-shifts and total energy differences compared to hydrogenated and fluorinated nanodiamonds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Astronomy & Astrophysics
Sigitas Kucas, Ausra Kyniene, Sarunas Masys, Valdas Jonauskas
Summary: This study investigates multiple photoionization of the 2p subshell in the iron atom, revealing that quadruple photoionization dominates and excited long-lived configurations accumulate the main population of the Fe4+ ion.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Optics
Sigitas Kucas, Alina Momkauskaite, Ausra Kyniene, Sarunas Masys, Valdas Jonauskas
Summary: By investigating the emission produced by radiative and Auger cascade following the creation of a K-shell vacancy in the iodine atom, important findings were obtained. These studies contribute to our understanding of the radioactive properties of iodine and have significant implications for its therapeutic use.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Astronomy & Astrophysics
Sigitas Kucas, Ausra Kynien, Sarunas Masys, Valdas Jonauskas
Summary: This study analyzes multiple photoionization, including the ion yield differences from different levels of the iron atom and the main branches of the cascade decay. It is found that the photoionization of the 2s subshell produces mainly Fe5+ ions.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Sarunas Masys, Valdas Jonauskas, Zilvinas Rinkevicius
Summary: The geometry optimization of 30 paramagnetic defects incorporated into hydrogenated nano-diamond (ND) of C84H64 size was performed to examine the effectiveness of low-cost methods in reproducing the geometries of these defects. Results showed that PBEh-3c, r2SCAN-3c, and B97-3c had similar and good overall performance, but none of them could handle all tested geometries. HF-3c was outperformed by the computationally much lighter GFN2-xTB. The findings provide foundations for future studies on the magnetic properties dependence of larger NDs or defect positions within NDs.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Optics
V Jonauskas, A. Kyniene, S. Kucas, S. Pakalka, S. Masys, A. Prancikevicius, A. Borovik, M. F. Gharaibeh, S. Schippers, A. Mueller
Article
Optics
Ausra Kyniene, Sigitas Kucas, Saulius Pakalka, Sarunas Masys, Valdas Jonauskas
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)