Article
Computer Science, Interdisciplinary Applications
J. M. Vergara, M. E. Mora-Ramos, E. Florez, J. D. Correa
Summary: SPIN is an open-source Python graphical user interface that allows for optoelectronic property simulations of materials. It provides a complete workflow, from the construction and visualization of structures or systems to the pre-processing, execution, and post-processing of calculations such as structure optimization, band structure, density of states, and optical properties. SPIN is a user-friendly solution written in Python and built from Ipywidgets that does not require Python language knowledge.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Computer Science, Software Engineering
Simon Brehm, Cameliu Himcinschi, Jakob Kraus, Jens Kortus
Summary: With PyRamanGUI, a versatile tool for Raman spectrum analysis is introduced. It is a graphical user interface program that does not require coding knowledge. The program's source code is written in Python and freely available. It combines common analysis methods, such as peak fitting, baseline correction, and smoothing, with the organization and plotting of Raman data.
Article
Computer Science, Interdisciplinary Applications
S. A. Sozykin
Summary: GUI4dft is a new software for SIESTA users that offers a graphical user interface for handling SIESTA files and generating manuscript-quality figures of atomic structures and properties. Written in Python and licensed under MIT, the software is cross-platform compatible and supports daily workflow for SIESTA input file preparation and result analysis.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
A. A. Slobodchikov, I. A. Nekrasov, N. S. Pavlov, M. M. Korshunov
Summary: The band structure, density of states, and Fermi surface of the oxygen-deficient tungsten oxide WO2.9 (equivalent to W20O58) were studied using density functional theory. Despite the complexity of the structure, the low-energy band structure is feasible, mainly influenced by specific distortions in the structure.
Article
Chemistry, Physical
Xiaodong Hong, Sushant S. Garud, Vaishali B. Thaore, Iftekhar A. Karimi, Shamsuzzaman Farooq, Xiaonan Wang, Adam K. Usadi, Bryan R. Chapman, Robert A. Johnson
Summary: This paper introduces a tool called HEART for assessing and planning the hydrogen economy in the ASEAN region. The tool enables techno-enviro-economic analysis, demand projection, and supply chain optimization of hydrogen. The case study demonstrates the tool's capability to provide useful results and optimize the hydrogen industry.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Computer Science, Software Engineering
Akimitsu Ishii, Ryunosuke Kamijyo, Akinori Yamanaka, Akiyasu Yamamoto
Summary: Bayesian optimization (BO) is a powerful probabilistic approach for solving optimization problems. We developed a Python application called BOXVIA with a graphical user interface, which enables users to use BO without the need for a computing environment or programming skills. BOXVIA also provides useful functionalities for users to effectively interpret the results of the BO process.
Article
Biochemical Research Methods
Ivo Henrique Provensi Vieira, Eduardo Buganemi Botelho, Thales Junior de Souza Gomes, Roger Kist, Rafael Andrade Caceres, Fernando Berton Zanchi
Summary: This article presents a WEB tool called VisualDynamics, which simplifies the task of biological simulations in molecular dynamics. Users can submit protein simulations, either in free form or complexed with a ligand, through a graphical interface and download graphical analysis and log files at the end. VisualDynamics accelerates implementation and learning in the field of molecular dynamics simulations.
BMC BIOINFORMATICS
(2023)
Article
Chemistry, Physical
Peixuan Li, William Yi Wang, Chengxiong Zou, Xingyu Gao, Jun Wang, Xiaoli Fan, Haifeng Song, Jinshan Li
Summary: The study comprehensively investigates the effects of moire-induced lattice distortions on the superlubricity properties of twist MoS2/MoSe2 heterointerfaces through first-principles calculations. The results reveal that lattice distortions lead to localized electronic redistribution and orbital hybridization, resulting in band evolutions. Furthermore, a characteristic moire potential that periodically modulates the sliding energy barrier is observed, and its fluctuation is correlated with changes in interlayer charge density. This study provides essential insights into the nature of moire and superlubricity and paves the way for the development of advanced materials with excellent tribology performance.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
K. Idczak, E. Wachowicz
Summary: This study demonstrates that intercalated gadolinium atoms can significantly affect the electronic properties of graphene and the buffer layer, and temperature-induced intercalation can cause the buffer layer to decouple and transform into a new graphene layer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Fatma Zakaria Salem, M. A. Ahmed, M. A. Sadek, Maryam G. Elmahgary
Summary: This study investigates the controllable properties of SrSnO3 perovskite as a catalyst for photocatalytic water splitting using computational analysis. The synergistic effect of hydrogen doping and oxygen vacancies on the optoelectronic properties is discussed. The results show that interstitial hydrogen defects introduce shallow defect states and increase the dielectric constant, while the HOV-OV structural configuration significantly enhances optical absorption and permittivity at high concentrations of oxygen vacancies, making it an ideal catalyst for photocatalytic water splitting.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Marcin Rosmus, Natalia Olszowska, Zbigniew Bukowski, Pawel Starowicz, Przemyslaw Piekarz, Andrzej Ptok
Summary: This paper conducts a complex analysis of the electronic band structure of LaAgSb2 using ARPES and theoretical studies, identifying nodal lines related to crystal symmetry and from the vanishing of spin-orbit splitting at the X-M-A-R plane.
Article
Chemistry, Physical
Lyudmila V. Begunovich, Maxim M. Korshunov
Summary: The band structure and Fermi surface of the recently discovered superconductor (EMIM)(x)FeSe have been studied using density functional theory in the generalized gradient approximation. It is found that the bands near the Fermi level are primarily formed by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift in the chemical potential, resulting in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)(x)FeSe.
Article
Chemistry, Physical
Shankara S. Kalanur, Hyungtak Seo
Summary: The influence of Nb doping on the photoelectrochemical water splitting activity of BiVO4 photoanode is explored. Experimental and theoretical studies show that Nb doping enhances the photocurrent density, charge separation efficiency, and charge transfer capability of BiVO4, leading to efficient H-2/O-2 evolution.
JOURNAL OF CATALYSIS
(2022)
Article
Biochemical Research Methods
Robson P. Bonidia, Douglas S. Domingues, Danilo S. Sanches, Andre C. P. L. F. de Carvalho
Summary: This paper presents a new package called MathFeature, which is capable of extracting relevant numerical information from biological sequences. The features extracted by MathFeature showed high performance and robustness. It also provides descriptors not available in other packages and allows non-experts to use feature extraction techniques.
BRIEFINGS IN BIOINFORMATICS
(2022)
Article
Chemistry, Physical
Hicham Satti, O. El Hajjaji
Summary: OpenNode is an advanced reactor core simulation tool designed for educational purposes. It solves complex neutron diffusion equations in multi-group scenarios, achieving a balance between computational efficiency and accuracy. With its intuitive graphical interface, it offers users a user-friendly experience and versatility in solving problems in both 2D and 3D geometries.
RADIATION PHYSICS AND CHEMISTRY
(2024)
Article
Materials Science, Multidisciplinary
Polat Narin, Engin Arslan, Mehmet Ozturk, Mustafa Ozturk, Sefer Bora Lisesivdin, Ekmel Ozbay
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2019)
Article
Chemistry, Physical
B. Sarikavak-Lisesivdin, S. B. Lisesivdin, E. Ozbay, F. Jelezko
CHEMICAL PHYSICS LETTERS
(2020)
Article
Materials Science, Multidisciplinary
H. Hebal, Z. Koziol, S. B. Lisesivdin, R. Steed
Summary: Aestimo 1D is a general-purpose numerical quantum mechanical solver for Schrodinger-Poisson equations, providing self-consistent solutions for semiconductor heterostructures. It is open-source software released under the GNU general public license, allowing for free usage in the fields of nano-electronics, optoelectronics, and solid-state device simulations.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Physics, Condensed Matter
Polat Narin, Ece Kutlu-Narin, Sefer Bora Lisesivdin
Summary: In this study, ZnO nanoplatelets were grown on the SiO2 layer using the mist-CVD growth method at different temperatures. The grown ZnO NPs exhibited preferred growth directions and a possible beta phase structure was observed for the first time using mist-CVD. The higher growth temperature was found to decrease the growth rate of ZnO NPs, indicating the occurrence of the Leidenfrost effect. Additionally, characteristic vibration modes related to wurtzite ZnO were observed using confocal Raman spectroscopy measurement.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Polat Narin, Ece Kutlu-Narin, Gokhan Atmaca, Beyza Sarikavak-Lisesivdin, Sefer B. Lisesivdin, Ekmel Ozbay
Summary: Metal-organic chemical vapor deposition (MOCVD) is a high-quality growth method for GaN-based materials. In this study, InAlN/GaN and AlN/GaN heterostructures were grown using MOCVD, and their structural and surface properties were characterized using X-ray diffraction and atomic force microscopy measurements.
SURFACE AND INTERFACE ANALYSIS
(2022)
Article
Physics, Condensed Matter
Ece Kutlu-Narin, Polat Narin, Sefer Bora Lisesivdin, Beyza Sarikavak-Lisesivdin
Summary: This study focused on the growth and physical properties of ZnO thin films on different substrates using mist-CVD enhanced with ozone (O-3) gas produced by corona discharge plasma using O-2. The results showed that O-3 gas can eliminate defects in ZnO thin films and improve crystal quality and physical properties when grown on single-crystal substrates.
ADVANCES IN CONDENSED MATTER PHYSICS
(2021)
Article
Optics
Polat Narin, Ece Kutlu-Narin, Senem Kayral, Remziye Tulek, Sibel Gokden, Ali Teke, Sefer Bora Lisesivdin
Summary: This study investigates the effects of growth temperatures, post-growth treatment, and substrate cleaning recipes on the properties of ZnO nanostructures grown using the mist Chemical Vapor Deposition method. The results show that the growth temperature and post-growth treatment strongly influence the structural, morphological, and luminescence properties of the ZnO nanostructures.
JOURNAL OF LUMINESCENCE
(2022)
Article
Physics, Condensed Matter
Gulden Yildiz Senguler, Ece Kutlu Narin, Sefer Bora Lisesivdin, Tulay Serin
Summary: In this study, Cu2CoSnS4 (CCTS) films were grown using the sol-gel method and the effect of thiourea concentration on film properties was investigated. The results showed that increasing thiourea concentration affected the structure, optical, morphological, and electrical properties of the films.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
P. Narin, J. M. All Abbas, E. Kutlu-Narin, S. B. Lisesivdin, E. Ozbay
Summary: Monolayer Indium Selenide (ML-InSe) was studied for its 4x4 supercell structure using ab initio calculations. The electronic and optical properties of ML-InSe were calculated for both pristine and substitutionally doped ML-InSe with Pd, Pt, Ag, and Au atoms. Substitutional doping was found to induce a spin-dependent electronic structure in ML-InSe, with flat energy bands near the Fermi level when doping elements were placed in In site. The PDOS calculations revealed the formation of flat bands of d orbitals of some noble metal atoms. The energetically favorable position for doping atoms was determined to be the Pt-In substitution atom based on formation energy calculations. Bond length, static dielectric constant (epsilon(0)), refractive index, and energy band gap were calculated for each studied structure. In the ML-InSe structure with Au-Se, epsilon(0) reached approximately 8.15. Substitutional doping was also found to induce peaks in the lower energy region of the imaginary part of the dielectric function, which may have significance for the optoelectronic properties of ML-InSe.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Physics, Condensed Matter
Tugce Han, Ece Kutlu-Narin, Polat Narin, Beyza Sarikavak-Lisesivdin, Sefer Bora Lisesivdin
Summary: This study investigates the effect of changing the acetic acid (AA) ratio in the precursor solution on the growth and physical properties of MgZnO structures. The results show that the (0002) diffraction peak is dominant in MgZnO grown with 25% and 50% AA ratio. The surface density of growing MgZnO decreases with an increased AA ratio. The optical properties, including absorbance, transmittance, and band gap, have been examined for MgZnO samples with different AA ratios.
PHYSICA B-CONDENSED MATTER
(2023)
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)
