Papers citing Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection
Review of computational approaches to predict the thermodynamic stability of inorganic solids
Journal of Materials Science · 2022-02-01
Christopher J. Bartel
Read original paper ↗ ·Best practices for first-principles simulations of epitaxial inorganic interfaces
Journal of Physics Condensed Matter · 2022-02-22
Derek Dardzinski, Maituo Yu, Saeed Moayedpour, Noa Marom
Read original paper ↗ ·Domain epitaxial growth of Ta3N5 film on c-plane sapphire substrate
Surface and Coatings Technology · 2022-06-11
Jui‐Che Chang, Jens Birch, Gueorgui Kostov Gueorguiev, Babak Bakhit, Grzegorz Greczyński, Fredrik Eriksson, Per Sandström, Lars Hultman, Ching‐Lien Hsiao
Read original paper ↗ ·Epitaxial stabilization of an orthorhombic Mg-Ti-O superconductor
Physical review. B./Physical review. B · 2022-06-17
Zhuang Ni, Wei Hu, Qinghua Zhang, Yanmin Zhang, Peiyu Xiong, Qian Li, Jie Yuan, Qihong Chen, Beiyi Zhu, Hua Zhang, Xiaoli Dong, Lin Gu, Kui Juan Jin
Read original paper ↗ ·Straightforward strategy for selecting and tuning substrates for two-dimensional material epitaxy
Physical Review Materials · 2022-06-29
Chao He, Shao-Gang Xu, Changchun He, Xingxing Dong, Feini Yan, Xiangting Hu, Hu Xu
Read original paper ↗ ·Biaxial strain engineering on the superconducting properties of MgB2 monolayer
Materials Chemistry and Physics · 2022-08-04
Zhao Liu, Biao Wang
Read original paper ↗ ·Study of the Crystallographic Distortion Mechanism during the Annealing of Kaolinite
Minerals · 2022-08-05
Qiuyu Zeng, Jun Xie, Wei Min Zhou, Jinbo Zhu, Liangliang Liu, Jianqiang Yin, Wenliang Zhu
Read original paper ↗ ·Metastable orthorhombic Ta3N5 thin films grown by magnetron sputter epitaxy
Linköping studies in science and technology. Thesis · 2022-09-16
Jui‐Che Chang
Read original paper ↗ ·Nanophotonic control of thermal emission under extreme temperatures in air
Nature Nanotechnology · 2022-09-22
Sean McSherry, Matthew Webb, Jonathan W. Kaufman, Zihao Deng, Ali Davoodabadi, Tao Ma, Emmanouil Kioupakis, Keivan Esfarjani, John T. Heron, Andrej Lenert
Read original paper ↗ ·First-Principles Investigation of Morphological Evolution of Tungsten Growth on Alumina Surfaces: Implications for Thin-Film Growth
ACS Applied Nano Materials · 2022-10-21
Hwanyeol Park, Donghoon Han, Hong Taek Lim, Woojin Choi, Ho Jun Kim
Read original paper ↗ ·Multilayer SnS-SnS2@GO heterostructures nanosheet as anode material for Sodium ion battery with high capacity and stability
Journal of Alloys and Compounds · 2022-12-08
Qian Li, Fuyuan Yu, Yaru Cui, Juan Wang, Yan Na Zhao, Jianhong Peng
Read original paper ↗ ·Physical characteristics of crystal, magnetic and electronic structures of Ce3+-based cubic perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals
Indian Journal of Physics · 2022-12-15
M. Musa Saad H.‐E., A. Almeshal, Ahmed Elhag, B. O. Alsobhi, D. P. Rai
Read original paper ↗ ·First-principles based Monte Carlo modeling of the magnetization of oxygen-deficient Fe-substituted SrTiO 3
Physical Chemistry Chemical Physics · 2023-01-01
Juan M. Florez, Miguel A. Solis, Emilio A. Cortés Estay, Eric Suárez Morell, Caroline Anne Ross
Read original paper ↗ ·First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro- and photocatalytic nitrogen reduction reaction
Physical Chemistry Chemical Physics · 2023-01-01
Tinnakorn Saelee, Maneerat Chotsawat, Meena Rittiruam, Suwit Suthirakun, Supareak Praserthdam, Nirun Ruankaew, Patcharaporn Khajondetchairit, Anchalee Junkaew
Read original paper ↗ ·High-throughput identification of materials for silicon tandem solar cells
Sustainable Energy & Fuels · 2023-01-01
Yan-Zhen Zhao, Zhikun Yao, Chang Liu, Wei Li Ren, Geoffroy Hautier, Lee A. Burton
Read original paper ↗ ·Surface double oxygen defect engineering in button-shaped porous CeO2/WO2.9 heterostructures for excellent n-butanol detection at room temperature
Applied Surface Science · 2023-01-25
Qi Zhang, Qian Ma, Xueying Wang, Yi Wang, Dongheng Zhao
Read original paper ↗ ·Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning
Physical Review Materials · 2023-01-31
Kamal Kumar Choudhary, Kevin F. Garrity, Steven Hartman, Ghanshyam Pilania, Francesca Tavazza
Read original paper ↗ ·Theoretical Study of Stability of Halogen‐Defective Trihalide Monolayers: Cases of AlI3, AsI3, and IrBr3
physica status solidi (b) · 2023-04-26
Leran Lu, Romain Botella, Wei Cao
Read original paper ↗ ·Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)
The Journal of Physical Chemistry C · 2023-05-22
Saeed Moayedpour, Imanuel Bier, Wen Wen, Derek Dardzinski, Olexandr Isayev, Noa Marom
Read original paper ↗ ·Computational Investigations of the Water Structure at the α-Al 2 O 3 (0001)–Water Interface
The Journal of Physical Chemistry C · 2023-07-27
Xiaoliu Zhang, Christopher George Arges, Revati Kumar
Read original paper ↗ ·Chiral model of twisted bilayer graphene realized in a monolayer
Physical review. B./Physical review. B · 2023-08-10
Valentin Crépel, Aaron Dunbrack, Daniele Guerci, John Bonini, Jennifer Cano
Read original paper ↗ ·Pressure induced electronic and optical responses of vacancy-ordered double perovskites Cs2BX6 (B = Zr, Pd, Sn; X = Cl, Br, I)
Physica Scripta · 2023-10-03
Howard Hua, Xuan Luo
Read original paper ↗ ·High anisotropy in electrical and thermal conductivity through the design of aerogel-like superlattice (NaOH)0.5NbSe2
Nature Communications · 2023-10-21
Ruijin Sun, Jun Deng, Xiaowei Wu, Munan Hao, Ke Ma, Yuxin Ma, Changchun Zhao, Dezhong Meng, Xiaoyu Ji, Yiyang Ding, Yu Pang, Xin Qian, Ronggui Yang, Guodong Li, Zhilin Li, Linjie Dai, Tianping Ying, Huaizhou Zhao, Shixuan Du, Gang Li, Shifeng Jin, Xiaolong Chen
Read original paper ↗ ·High-throughput ab initio design of atomic interfaces using InterMatch
Nature Communications · 2023-12-01
Eli Gerber, Steven B. Torrisi, Sara Shabani, Eric Seewald, Jordan Pack, Jennifer E. Hoffman, Cory R. Dean, Abhay N. Pasupathy, Eun-Ah Kim
Read original paper ↗ ·Hybrid density functional theory calculations for surface damaged phosphate products of laser irradiated KDP crystals
CrystEngComm · 2023-12-04
Yang Li, Guodong Lei, Xiangcao Li, Shaotao Sun, Xian Zhao, Lisong Zhang, Mingxia Xu, Baoan Liu, Xun Sun
Read original paper ↗ ·Stacking textured films on lattice-mismatched transparent conducting oxides via matched Voronoi cell of oxygen sublattice
Nature Materials · 2023-12-07
Huiting Huang, Jun Wang, Yong Liu, Minyue Zhao, Ningsi Zhang, Yingfei Hu, Fengtao Fan, Jianyong Feng, Zhaosheng Li, Zhigang Zou
Read original paper ↗ ·First principles insight on the stability and multiple properties of the Nb2CS2 MXene/MS2 (M=W, Mo, Ta) heterojunction structure
Chinese Journal of Physics · 2023-12-12
Zhihao Huang, Shixiong She, Shixiong She, Yan Yang, Zifeng Li, Yuehua Long, Jian Guo, Lele Zheng, Mufu Yan, Yudong Fu, Yudong Fu
Read original paper ↗ ·Accelerating the prediction of inorganic surfaces with machine learning interatomic potentials
Nanoscale · 2024-01-01
Kyle Noordhoek, Christopher J. Bartel
Read original paper ↗ ·Theoretical insights into the intercalation mechanism of Li, Na, and Mg ions in a metallic BN/VS 2 heterostructure
Physical Chemistry Chemical Physics · 2024-01-01
Lingxiao Luo, Shuangshuang Tan, Zhipeng Gao, Xiaofang Yang, Junyao Xu, Guangsheng Huang, Jingfeng Wang, Fusheng Pan
Read original paper ↗ ·Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction
ACS Applied Materials & Interfaces · 2024-02-02
Jian-An Liu, Lichang Yin, Gang Yu Liu
Read original paper ↗ ·Predicting Phase Stability at Interfaces
Physical Review Letters · 2024-02-07
Joe Pitfield, Ned Thaddeus Taylor, Steven Paul Hepplestone
Read original paper ↗ ·Selective phosphate removal with manganese oxide composite anion exchange membranes in membrane capacitive deionization
Chemical Engineering Journal · 2024-02-23
Bin Yang, Xiaoliu Zhang, Bharat Shrimant, Tanmay Kulkarni, Revati Kumar, Christopher George Arges
Read original paper ↗ ·Structural and mechanical properties of magnetron sputtered (NbxMo1-x)C thin films
Vacuum · 2024-03-15
Barbara Osinger, Olivier Donzel‐Gargand, Stefan Fritze, Ulf Jansson, Erik Lewin
Read original paper ↗ ·Tunable Structured 2D Nanobiocatalysts: Synthesis, Catalytic Properties and New Horizons in Biomedical Applications
Small · 2024-04-02
Qiqi Cui, Yang Gao, Qinlong Wen, Ting Wang, Xiancheng Ren, Liang Cheng, Mingru Bai, Chong Cheng
Read original paper ↗ ·Enhancing V2O5 Cathode Performance through Heterostructure Engineering with the Ti3C2O2 MXene: A Computational Study
The Journal of Physical Chemistry C · 2024-06-20
Pariwut Falun, Lappawat Ngamwongwan, Sirisak Singsen, Maneerat Chotsawat, Paratee Komen, Anchalee Junkaew, Suwit Suthirakun
Read original paper ↗ ·Insight into graphene/boron arsenide heterostructure used for high-performance lithium-ion battery anode materials: The first principles study
Diamond and Related Materials · 2024-07-01
Yue Guan, Guoyu Huang, Xiaodan Li, Lin Zhang
Read original paper ↗ ·Charge transfer effects in (HfNbTiVZr)C—Shown by ab initio calculations and X‐ray photoelectron spectroscopy
Journal of the American Ceramic Society · 2024-07-18
Barbara Osinger, Luis Casillas‐Trujillo, Rebecka Lindblad, Björn Alling, Weine Olovsson, Igor A. Abrikosov, Erik Lewin
Read original paper ↗ ·Fast Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites
ChemRxiv · 2024-08-30
Stefano Toso, Derek Dardzinski, Liberato Manna, Noa Marom
Read original paper ↗ ·Theoretical design of graphene/tungsten dichalcogenide (Gr/WX2, X=S, Se) heterostructures used for anode materials of LIBs from DFT calculations
Surfaces and Interfaces · 2024-08-31
Yue Guan, Dandan Zhao, Xiaodan Li, Lin Zhang
Read original paper ↗ ·VS2/ Blue Phosphorus composites for high speed lithium ions storage
Physics Letters A · 2024-10-15
Shi-cheng Xiao, Gui-ping Tang, Zhiqiang Fan
Read original paper ↗ ·High-performance Nb alloy featuring a hierarchical carbides configuration for elevated-temperature applications
Journal of Material Science and Technology · 2024-10-23
Yafang Zhang, Lairong Xiao, Zhenyang Cai, Ruiyang Xiao, Maokun Yin, Xing Li, Xing Li, Yiqian Fu, Xiangchen Xiao, Yuxiang Jiang, Zhenwu Peng, Sainan Liu, Xiaojun Zhao, Wei Li, Miao Song
Read original paper ↗ ·Enhanced interfacial properties of Ni-coated Ti3C2 MXene on Al-matrix composites: A first-principles investigation
Diamond and Related Materials · 2024-10-30
Zhibin Liu, Ying Ling, Wenjie Hu, Hong Yan
Read original paper ↗ ·A DFT investigation of nanomaterial BN/WSe2 heterostructure: A potential cadmium adsorbent
Materials Today Communications · 2024-11-15
Hang Yuan, Chi Liu, Yue Feng, Xin Liu, Tao Shen
Read original paper ↗ ·Algal synthesis of ZnO-NPs: Effect of the synthesis parameters in the characteristics and properties of the nanomaterial
Journal of environmental chemical engineering · 2024-12-12
J.D.A. Loa, M.O. Hernández-Jiménez, Norma G. Rojas‐Avelizapa
Read original paper ↗ ·Investigation of microstructure and electrochemical corrosion tendency of the Al/CeO2 interface in the 7075-CeO2 aluminum matrix composites: experiments and calculations
Journal of Alloys and Compounds · 2024-12-17
Ying Ling, Xiuliang Zou, Wenjie Hu, Wenjie Hu, Qiang Hu, Hong Yan
Read original paper ↗ ·Kinetic analysis of cathode-solid electrolyte interface in all-solid-state batteries
Journal of Materials Chemistry A · 2025-01-01
Xingyu Guo
Read original paper ↗ ·Structural and electronic features enabling delocalized charge-carriers in CuSbSe2
Nature Communications · 2025-01-02
Yuchen Fu, Hugh Lohan, Marcello Righetto, Yi‐Teng Huang, Seán R. Kavanagh, Chang-Woo Cho, Szymon J. Zelewski, Young Won Woo, Harry Demetriou, Martyn A. McLachlan, Sandrine E. M. Heutz, Benjamin A. Piot, David O. Scanlon, Akshay Rao, Laura M. Herz, Aron Walsh, Robert L. Z. Hoye
Read original paper ↗ ·Stability and Electronic Properties of SnS/ZnS Interfaces: A First-Principles Investigation
The Journal of Physical Chemistry C · 2025-02-02
Rohit Dahule, Bo Gao, Kenta Hongo, Emila Panda, Yanming Ma, Ryo Maezono
Read original paper ↗ ·Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites
ACS Nano · 2025-02-02
Stefano Toso, Derek Dardzinski, Liberato Manna, Noa Marom
Read original paper ↗ ·Study on stacking faults in the LaMgAg2 phase of Mg-La-Ag alloy
Journal of Alloys and Compounds · 2025-03-05
Yao Tao, Xia Chen, Xia Chen, Jingxu Kent Zheng, Bin Chen
Read original paper ↗ ·