Article
Materials Science, Multidisciplinary
Tuan V. Vu, O. Y. Khyzhun, A. A. Lavrentyev, B. Gabrelian, V. Sabov, M. Y. Sabov, M. Y. Filep, A. Pogodin, I. E. Barchiy, A. O. Fedorchuk, B. Andriyevsky, M. Piasecki
Summary: In this study, a centimeter size crystal of silver- and bismuth-bearing selenophosphate, AgBiP2Se6, was grown for the first time by Bridgman technique and characterized via different experimental and theoretical techniques. The AgBiP2Se6 compound was found to have a well-defined layered structure and highly anisotropic optical constants, making it a promising optoelectronic semiconductor. Theoretical analysis revealed the dominance of Se p states in the upper section of the valence band, Ag d states in the central section, and P p states in the bottom section.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
O. Y. Khyzhun, Tuan V. Vu, B. V. Gabrelian, A. A. Lavrentyev, K. F. Kalmykova, L. N. Ananchenko, N. M. Denysyuk, P. Bragiel, M. Piasecki
Summary: In this paper, the electronic structure of low-temperature (LT) orthorhombic and high-temperature tetragonal polymorphs of Tl3PbBr5, as well as TlPb2Br5 compound, were computed and compared with experimental XPS studies. It was found that the best correspondence between theoretical and experimental results was achieved when using the augmented plane wave + local orbitals method within a Density Functional Theory (DFT) framework, particularly when employing the modified Becke-Johnson (mBJ) functional refined by Tran-Blaha, Hubbard correction parameter U for strongly correlated d electrons, and considering spin-orbit coupling (SOC) effect (TB-mBJ + U + SOC technique). Partial densities of states and optical properties of the compounds were also analyzed.
Article
Chemistry, Physical
O. Y. Khyzhun, Tuan V. Vu, G. L. Myronchuk, M. Denysyuk, L. V. Piskach, A. O. Selezen, A. A. Lavrentyev, B. V. Gabrelian, A. O. Fedorchuk, V. A. Tkach, S. S. Petrovska, M. Piasecki
Summary: A nearly centimeter-size Tl2HgSnSe4 crystal was successfully derived by Bridgman-Stockbarger growth technique, and its electronic and optical properties were experimentally and theoretically investigated. The crystal showed very little hygroscopic behavior on its surface, which is important for practical applications. The experimental and theoretical results suggest that Tl2HgSnSe4 has potential applications in optoelectronics and solar photovoltaics.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
F. Parvin, S. H. Naqib
Summary: NaSn2P2, with a vdW structure, is a recently discovered superconducting system with intriguing electrical, optical, thermal, and superconducting properties. Investigation under various pressures reveals unique structural, electronic, optical, and superconducting features, making NaSn2P2 suitable for optoelectronic device applications.
RESULTS IN PHYSICS
(2021)
Article
Physics, Applied
K. Bougherara, Samah Al-Qaisi, Amel Laref, Tuan V. Vu, D. P. Rai
Summary: The structural, mechanical, and optoelectronic properties of X3P2 (X= Mg, Ca) were investigated using first-principles calculations. Results showed that Mg3P2 is ductile while Ca3P2 is brittle, with bandgaps increasing with HSE06 hybrid functional for both compounds. Both compounds exhibit high optical absorption in the visible region, making them potential candidates for photovoltaic applications.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Chemistry, Physical
Chuan He, Lipeng Zhu, Yuanyuan Huang, Wanyi Du, Mei Qi, Yixuan Zhou, Qiyi Zhao, Xinlong Xu
Summary: This study demonstrates the tunability of interlayer coupling and second harmonic generation (SHG) in MoS2 homobilayers by controlling the stacking order. The results show that the stacking order can adjust the nonlinear optical response and the angle-dependent SHG pattern of MoS2 homobilayers.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Ceramics
Md. Imran Hossain, M. Mangir Murshed, Thorsten M. Gesing
Summary: We report on a series of sillenite compounds with the general composition Bi-12(Bi4/5-3x3+In5x1/5-2x3+)O-19.2+3(x)0.8-3(x) that have non-centrosymmetric phases and are of interest in ongoing research due to their structural defects and optoelectronic properties. The crystal-physicochemical properties of these compounds change with the successive filling of empty Bi3+ positions by In3+ cation. The samples were prepared using conventional solid-state synthesis method and characterized using various techniques such as X-ray diffraction, Raman, UV/Vis diffuse reflectance spectroscopy, and thermogravimetry (TG/DSC). The results reveal changes in the lattice parameter, interatomic bond lengths, phonon modes, bandgap energy, and thermal stability with varying indium content.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Physics, Multidisciplinary
J. A. Zielinska, F. van der Laan, A. Norrman, M. Rimlinger, R. Reimann, L. Novotny, M. Frimmer
Summary: In this study, versatile control over the optical potential of a levitated anisotropic nanoparticle is achieved by introducing polarization as a new tool. This enables free rotation and probing of the local spin using the rotational degrees of freedom.
PHYSICAL REVIEW LETTERS
(2023)
Article
Engineering, Electrical & Electronic
M. Isik, S. Delice, N. M. Gasanly, N. H. Darvishov, V. E. Bagiev
Summary: The study discusses the structural and optical characteristics of Bi12TiO20 single crystals grown by Czochralski method, revealing sharp X-ray diffraction patterns and Raman spectra peaks. The direct bandgap energy of Bi12TiO20 was found to increase as temperature decreased. The temperature-dependent bandgap characteristics were analyzed using Varshni and O'Donnell-Chen models, determining the absolute zero bandgap energy, rate of change of bandgap energy, and average phonon energy.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
M. Isik, G. Surucu, A. Gencer, N. M. Gasanly
Summary: This paper investigates the electronic, optical, and thermodynamic characteristics of Bi12SiO20 using density functional theory (DFT) calculations. The results show a good consistency between the calculated data and experimental measurements, providing a detailed understanding of the compound's properties.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Multidisciplinary Sciences
Fengmiao Li, Yuting Zou, Myung-Geun Han, Kateryna Foyevtsova, Hyungki Shin, Sangjae Lee, Chong Liu, Kidae Shin, Stephen D. Albright, Ronny Sutarto, Feizhou He, Bruce A. Davidson, Frederick J. Walker, Charles H. Ahn, Yimei Zhu, Zhi Gang Cheng, Ilya Elfimov, George A. Sawatzky, Ke Zou
Summary: This study reports the successful growth of single-crystalline TiO(001) film using molecular beam epitaxy, enabling a first-time study of stoichiometric TiO thin films. The research shows that TiO is metal but in proximity to Mott insulating state, with a transition to the superconducting phase observed below 0.5 K close to that of Ti metal.
Article
Chemistry, Multidisciplinary
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Grigori V. Vazhenin, Junghwan Kim, Hideo Hosono
Summary: This study found that the anti-ReO3-type compound Na3N exhibits metallic nature due to the presence of a crystallographic cavity causing the collapse of the bandgap and the formation of a wide Na 3s conduction band. Na3N is a unique nitride with an electronically active cavity space.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
H. Jebari, N. Tahiri, M. Boujnah, O. El Bounagui, L. Boudad, M. Taibi, H. Ez-Zahraouy
Summary: The iron-sillenite Bi25FeO40 was synthesized via the solid-state reaction route and exhibited a cubic structure. An anomaly was observed at 671 K, attributed to a thermally activated relaxation. The material also showed antiferromagnetic behavior and a band gap of 2.02 eV, making it a potential photocatalyst for water and/or wastewater treatment and pollutant degradation that can be easily recycled through magnetic separation.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher Ireland, Luc Patiny, Berend Smit
Summary: This study explores building a model to predict the color of compounds based on subjective and categorical human color assignments, while also identifying inadequacies in current reporting mechanisms and proposing an alternative approach.
Article
Chemistry, Multidisciplinary
Zhangran Gao, Yuying Wu, Shulin Jiao, Zheng Tang, Xiaofan Sun, Dong Li, Hong-Ling Cai, X. S. Wu
Summary: Solid-state crystals with two distinct dielectric states, such as cyclopropylamine perchlorate (CPA-ClO4) crystals, exhibit a large dielectric switch effect up to 10(3) due to an order-disorder structural phase transition. It is the highest dielectric switch effect in simple organic salt crystals and organic-metal compounds so far. Adjusting the phase transition temperature through molecular manipulation may lead to promising technological applications in the future.
Article
Materials Science, Multidisciplinary
D. M. S. Brito, A. T. Melo, A. F. Lima, M. V. Lalic
Summary: By analyzing the electronic structures of hexagonal LuMnO3 and hexagonal LuFeO3 compounds using first-principles calculations, this study reveals that the former exhibits higher photovoltaic efficiency compared to the latter. Additionally, both compounds show high anisotropy in electronic photocurrent, with more efficient flow along any direction within the hexagonal basal plane due to larger electron effective mass along the c-axis direction.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Physics, Condensed Matter
I. P. Carvalho, A. F. Lima, M. Lalic
Summary: In this study, density functional theory was used to investigate the phonon and thermodynamic properties of three MWO4 compounds. It was found that the GGA-PBEsol approach exhibited better performance for BaWO4 and extended the study to SrWO4 and CaWO4, revealing a relationship between the M2+ ionic radius and thermodynamic properties. The specific heat at constant volume at high temperature followed the order BaWO4 > CaWO4 > SrWO4.
SOLID STATE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
J. S. Souza, L. L. Alves, A. F. Lima, M. Lalic
Summary: Using spin density functional theory calculations, the electronic and optical properties of multifunctional R3c AFeO(3) compounds were investigated to understand their potential for photovoltaic applications. It was found that ScFeO3 and InFeO3 have direct energy band gaps and absorb visible light, comparable to the properties of BiFeO3 used in photovoltaic applications. Therefore, it is concluded that ScFeO3 and InFeO3 also have great potential for use in the field of photovoltaics.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
L. L. Alves, J. S. Souza, A. F. Lima, M. Lalic
Summary: This study investigates the electronic, optical, and photocatalytic properties of the compounds InNbO4 and InTaO4 using density functional theory calculations. The results show that the Becke-Johnson potential provides the most accurate bandgap values for both compounds, in agreement with experimental studies. The photocatalytic efficiency of the compounds is analyzed, and it is found that they have suitable band alignments for efficient water splitting. However, their large bandgaps require the presence of defects to absorb visible light.
Article
Chemistry, Physical
S. G. Mercena, A. T. Melo, A. F. Lima
Summary: Spin density functional theory calculations were used to study the magnetic and electronic properties of the RECu4Al8 intermetallic compounds. The calculations provided valuable insights into the total magnetic moment, spin and orbital contributions, magnetocrystalline anisotropy energy (MAE), easiest magnetization axis (EMA), and exchange splitting of the RE 4f states (Delta(ex)).
Article
Materials Science, Multidisciplinary
J. S. Souza, L. L. Alves, A. F. Lima
Summary: This study investigates the electronic, optical, and ferroelectric properties of a multiferroic material under tensile strain. It finds that the material exhibits ideal photovoltaic properties, including a wide energy band gap, high light absorption range, and high photoconversion efficiency. The study also reveals improved charge mobility and easier separation of electron-hole pairs under this strain condition.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Adilmo F. Lima
Summary: Calculations using DFT were conducted to study the electronic and optical properties of the Ni3TeO6 compound with a hexagonal crystal structure (R3 space group). The results showed good agreement with experimental measurements, suggesting a reliable electronic structure description. The optical absorption spectrum was characterized by electronic transitions from O 2p states to Te 5s states and from Ni 3d states to O 2p states.
Article
Materials Science, Multidisciplinary
Adilmo F. de Lima, Jonathan S. Souza
Summary: In this work, calculations were performed to study the properties of multiferroic R3c BiFeO3 compound using a hybrid XC functional within the framework of spin density functional theory (SDFT). The results show that the calculated parameters are in good agreement with experimental data, indicating the effectiveness of this method in predicting the properties of multiferroic materials. This study offers insights for further investigations of other multiferroic compounds and different crystalline phases of BiFeO3.
COMPUTATIONAL MATERIALS SCIENCE
(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, Multidisciplinary
O. M. Sousa, F. Sorgenfrei, L. V. C. Assali, M. V. Lalic, A. B. Klautau, P. Thunstrom, C. M. Araujo, O. Eriksson, H. M. Petrilli
Summary: By using first-principles calculations, we investigate the structural, magnetic, and electronic properties of LiMn2O4 under ambient conditions and high hydrostatic pressures. Our results reveal two distinct oxidation states for Mn under high pressure, leading to differences in all analyzed properties. These properties display a standard behavior of decreasing smoothly and linearly with pressure. Additionally, no phase transition from cubic to orthorhombic or a magnetic cubic to a non-magnetic cubic phase transition is observed in the investigated pressure range.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
F. O. Carvalho, G. J. Piropo, A. F. Lima, M. V. Lalic
Summary: The structural, electronic and optical properties of the YVO4:Eu3+ compound have been investigated using first-principles calculations. The influence of Eu on these properties has been analyzed. Different U values have been tested to obtain the best agreement with experimental optical absorption spectra. The calculated spectrum displays a rich structure and is highly anisotropic, with dominant absorption along the tetragonal c-axis.
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)