Article
Engineering, Electrical & Electronic
Chuan-Zhen Zhao, Yu-Li Wang
Summary: In this study, first-principles calculations were used to investigate the lattice constant and bandgap energy of S-rich ZnOxS1-x alloys, revealing a small negative bowing coefficient for the lattice constant in the S-rich range and bandgap reduction due to the coupling interaction between O-2s and Zn-4s states.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Sugata Chowdhury, Heather M. Hill, Albert F. Rigosi, Andrew Briggs, Helmuth Berger, David B. Newell, Angela R. Hight Walker, Francesca Tavazza
Summary: Tantalum diselenide is a metallic transition metal dichalcogenide with structure and vibrational behavior dependent on temperature and thickness, including the emergence of CDW states. Experimental Raman modes, including forbidden modes and low-frequency CDWs, were matched to DFT-predicted vibrations, supporting the vibrational visualizations. Experimental phonons observed as a function of temperature and thickness further emphasized the importance of understanding CDWs for potential solid-state quantum information platforms based on nonequilibrium phenomena.
ACS APPLIED NANO MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Robert Hussein, Jonathan Schmidt, Tomas Barros, Miguel A. L. Marques, Silvana Botti
Summary: This study evaluates the performance of PBE and PBEsol functionals using machine learning models and demonstrates how to enhance their accuracy. The results show that these models can effectively improve the crystal structure predictions of PBE and PBEsol, reducing the error compared to experimental results.
Article
Materials Science, Multidisciplinary
Masato Fujii, Tomoyuki Yamaguchi, Takuo Ohkochi, Chandan De, Sang-Wook Cheong, Takashi Mizokawa
Summary: The bulk and surface electronic states of MnPSe3 were studied using X-ray photoemission spectroscopy (XPS), X-ray absorption spectroscopy (XAS), and theoretical calculations. The results indicate that in Mn 2p XPS, the main peak is accompanied by a charge-transfer satellite, which is reduced by surface oxidization. The multiplet structure of Mn 2p XAS suggests a high spin Mn2+ configuration.
Article
Chemistry, Physical
Zhanfeng Liu, Tongrui Li, Wen Zhu, Hongwei Shou, Mukhtar Lawan Adam, Qilong Cui, Yuliang Li, Sheng Wang, Yunbo Wu, Hongen Zhu, Yi Liu, Shuangming Chen, Xiaojun Wu, Shengtao Cui, Li Song, Zhe Sun
Summary: Charge density wave (CDW) is a phenomenon that occurs in materials, accompanied by changes in their intrinsic electronic properties. The study of CDW and its modulation in materials holds tremendous significance in materials research, as it provides a unique approach to controlling the electronic properties of materials. Through V substitution for Ti in TiSe2, we tuned the carrier concentration in VxTi1-xSe2 to study how its electronic structures evolve. ARPES shows that the band-folding effect is sustained with the doping level up to 10%, indicating the persistence of the CDW phase, even though the band structure is strikingly different from that of the parent compound TiSe2. Our work provides a constraint for understanding the CDW mechanism in TiSe2, and highlights the role of lattice distortion in the band-folding effect.
Article
Materials Science, Multidisciplinary
Dean Johnstone, Matthew J. Colbrook, Anne E. B. Nielsen, Patrik Ohberg, Callum W. Duncan
Summary: The presence of bulk localized transport (BLT) states in quasicrystals in magnetic fields is discovered. Unlike edge states, BLT states are fully contained within the bulk of the system and can support transport in distinct regions of the bulk. The existence of BLT states is attributed to the magnetic aperiodicity of the quasiperiodic lattice. This discovery opens up new possibilities for applications similar to edge states, but utilizing the larger bulk of the lattice.
Article
Multidisciplinary Sciences
Martin R. Otto, Jan-Hendrik Pohls, Laurent P. Rene de Cotret, Mark J. Stern, Mark Sutton, Bradley J. Siwick
Summary: This study investigates the electron-phonon coupling phenomena in 1T-TiSe2 using ultrafast electron diffuse scattering, distinguishing the contributions to phonon softening from different mechanisms. By selectively photo-doping carriers into the electron pocket, the researchers observe specific renormalization of soft zone-boundary phonon frequencies followed by electron-phonon equilibration.
Article
Materials Science, Ceramics
Mingyu Xie, Gan Ding, Minqiang Jiang, Faxin Li
Summary: Experimental results show that under high-frequency vibration, an irreversible internal friction peak is observed near the onset crystallization temperature in Zr41.2Ti13.8Cu12.5Ni10Be22.5 (Vit-1) bulk metallic glass. After preheating treatment, the internal friction peak decreases significantly, and the final modulus values are proportional to the crystallinity. These phenomena can be well explained through a three-parameter anelastic solid phenomenological model.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Engineering, Electrical & Electronic
Md Sarwar Pervez, Md Faruk Hossain, M. A. I. Nahid
Summary: In this study, the electronic and magnetic properties of MnxZn1-xO at various manganese concentrations were investigated using first principle calculations. The results show a correlation between different Mn concentrations and specific band gap characteristics, while density of states calculations reveal the impact of different atomic states on the band gap.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Xun Li, Seung-Hwan Do, Jiaqiang Yan, Michael A. McGuire, Garrett E. Granroth, Sai Mu, Tom Berlijn, Valentino R. Cooper, Andrew D. Christianson, Lucas Lindsay
Summary: Phonon-derived behaviors play an important role in indicating novel phenomena in transition metal trihalides. This study explores the vibrational properties of the ferromagnetic honeycomb lattice material CrCl3 and introduces an efficient dynamic method for understanding phonon behaviors in various materials. The findings provide insights into spin-lattice couplings and open new avenues for studying phonons in layered magnets.
Article
Physics, Multidisciplinary
W. Thajitr, W. Busayaporn, D. P. Rai, W. Sukkabot
Summary: Using the DFT + U method, this study investigates the electronic and magnetic properties of transition metal mono- and co-doped MoX2 monolayers. The results show that the electronic structures and magnetic properties of these monolayers can be effectively controlled by the embedded transition metal atoms, and the magnetism is induced by the double exchange mechanism. V, Cr, and Co are identified as the energetically preferable substitutional dopants, and Mn, Fe, and Co doped-MoX2 and (Mo, Co, Co) Se-2 monolayers exhibit half-metallic behavior with perfect spin polarization.
Article
Materials Science, Multidisciplinary
Rita Maji, Elena Degoli, Monica Calatayud, Valerie Veniard, Eleonora Luppi
Summary: Currently, the most accurate method to describe excitons in solids is GW-BSE, but the computation cost has led to the alternative use of TDDFT. Long-range corrected exchange-correlation kernels and range-separated hybrid functionals are the most efficient strategies to describe optical spectra in TDDFT. This study compares their performance for describing excitons in solids and provides new perspectives for theoretical developments of these functionals.
Article
Multidisciplinary Sciences
Florian Spieckermann, Daniel Sopu, Viktor Soprunyuk, Michael B. Kerber, Jozef Bednarcik, Alexander Schokel, Amir Rezvan, Sergey Ketov, Baran Sarac, Erhard Schafler, Juergen Eckert
Summary: In-situ X-ray diffraction is used to study structural rearrangements during annealing processes in Cu44Zr-44Al8Hf2Co2 bulk metallic glass. The deformation-induced rejuvenation reveals a structural footprint that can be correlated to calorimetric signals, showing characteristics of a first-order transition for the beta-transition. Dynamic mechanical analysis data indicates that non-reversible structural rearrangements are preferentially activated during the beta-transition, while reversible deformations dominate the low-temperature alpha-transition with second-order characteristics.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Mohammed J. Karaki, Xu Yang, Archibald J. Williams, Mohamed Nawwar, Vicky Doan-Nguyen, Joshua E. Goldberger, Yuan -Ming Lu
Summary: By applying external perturbations such as magnetic/electric fields and mechanical strains, topological magnons in magnetically ordered crystals can be predicted and discovered, providing an ideal platform for engineering low-dissipation spintronics devices.
Article
Chemistry, Physical
Peter Kovacs, Fabien Tran, Peter Blaha, Georg K. H. Madsen
Summary: This study systematically explores the space of generalized gradient approximation (GGA) and meta-GGA (mGGA) exchange approximations by training new functionals, aiming to improve accurate predictions of lattice parameter, cohesive energy, and bandgap. The trained functionals perform similarly to specialized functionals for bandgap predictions and outperform them for the other two properties.
JOURNAL OF CHEMICAL PHYSICS
(2022)
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)