Papers citing Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection
Soft Crystals in Flatland: Unraveling Epitaxial Growth
ACS Nano · 2016
Michael D. Ward
Read original paper ↗ ·Influence of amorphous structure on polymorphism in vanadia
APL Materials · 2016
Kevin H. Stone, Laura T. Schelhas, Lauren Marie Garten, Badri Shyam, Apurva Mehta, Paul F. Ndione, David S. Ginley, Michael F. Toney
Read original paper ↗ ·Universal Approach for Predicting Crystallography of Heterogeneous Epitaxial Nanocrystals with Multiple Orientation Relationships
ACS Applied Materials & Interfaces · 2016
Hongwei Liu, Xuan Cheng, V. Nagarajan
Read original paper ↗ ·First-Principles Investigation of the Epitaxial Stabilization of Oxide Polymorphs: TiO2 on (Sr,Ba)TiO3
ACS Applied Materials & Interfaces · 2016
Zhongnan Xu, A. Salvador, John R. Kitchin
Read original paper ↗ ·High-performance thermal sensitive VO 2 (B) thin films prepared by sputtering with TiO 2 (A) buffer layer and first-principles calculations study
RSC Advances · 2017
Zhuohan Ding, Yuanyuan Cui, Dongyun Wan, Hongjie Luo, Yanfeng Gao
Read original paper ↗ ·Induction time of a polymorphic transformation
CrystEngComm · 2017
Wenhao Q. Sun, Gerbrand Ceder
Read original paper ↗ ·Competitive Growth of Scrutinyite (α-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 Substrates
Crystal Growth & Design · 2017
Julia Wittkamper, Zhongnan Xu, Boopathy Kombaiah, Farangis Ram, Marc De Graef, John R. Kitchin, Gregory S. Rohrer, A. Salvador
Read original paper ↗ ·Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides
Chemistry of Materials · 2017
Wenhao Q. Sun, Aaron M. Holder, Bernardo Orvañanos, Elisabetta Arca, Andriy Zakutayev, Stephan Lany, Gerbrand Ceder
Read original paper ↗ ·Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum
ACS Applied Materials & Interfaces · 2018
Muratahan Aykol, Kristin Aslaug Persson
Read original paper ↗ ·Accelerating the discovery of materials for clean energy in the era of smart automation
Nature Reviews Materials · 2018
Daniel P. Tabor, Loı̈c M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H. Montoya, Shyam Dwaraknath, Muratahan Aykol, C. Ortiz, Hermann Tribukait, Carlos Amador‐Bedolla, Christoph Josef Brabec, Benji Maruyama, Kristin Aslaug Persson, Alán Aspuru‐Guzik
Read original paper ↗ ·Electrical and Optical Properties of VO2 Polymorphic Films Grown Epitaxially on Y‐Stabilized ZrO2
Advanced Electronic Materials · 2018
Songhee Choi, Sung‐Jin Chang, Junhyeob Oh, Jae Hyuck Jang, Shinbuhm Lee
Read original paper ↗ ·Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph
Advanced Materials · 2018
Lauren Marie Garten, Shyam Dwaraknath, Julian Walker, John S. Mangum, Paul F. Ndione, Yoonsang Park, Daniel A. Beaton, Venkatraman Gopalan, Brian P. Gorman, Laura T. Schelhas, Michael F. Toney, Susan E. Trolier-McKinstry, Kristin Aslaug Persson, David S. Ginley
Read original paper ↗ ·Elastic properties of bulk and low-dimensional materials using van der Waals density functional
Physical review. B./Physical review. B · 2018
Kamal Kumar Choudhary, Gowoon Cheon, Evan J. Reed, Francesca Tavazza
Read original paper ↗ ·Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO2 Polymorphs Using ab Initio Thermodynamics
Langmuir · 2018
A. S. M. Jonayat, Siqi Chen, Adri C. T. van Duin, Michael John Janik
Read original paper ↗ ·High-Throughput Screening of Metal–Organic Frameworks for Macroscale Heteroepitaxial Alignment
ACS Applied Materials & Interfaces · 2018
Andrew Tarzia, Masahide Takahashi, Paolo Falcaro, Aaron W. Thornton, Christian J. Doonan, David Mark Huang
Read original paper ↗ ·Topological Hourglass Dirac Semimetal in the Nonpolar Phase of Ag2BiO3
Physical Review Letters · 2018
Bahadur Singh, Barun Ghosh, Chenliang Su, Hsin Lin, Amit Agarwal, Arun Bansil
Read original paper ↗ ·Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations
Journal of Materials Chemistry A · 2019
José J. Plata, Javier Amaya Suárez, Santiago Cuesta‐López, Antonio M. Márquez, Javier Fdez. Sanz
Read original paper ↗ ·Sharp contrast in the electrical and optical properties of vanadium Wadsley (VmO2m+1,m>1) epitaxial films selectively stabilized on (111)-oriented Y-stabilized ZrO2
Physical Review Materials · 2019
Songhee Choi, Jaeseok Son, Junhyeob Oh, Jihyun Lee, Jae Hyuck Jang, Shinbuhm Lee
Read original paper ↗ ·Database of novel magnetic materials for high-performance permanent magnet development
Computational Materials Science · 2019
P. Nieves, S. Arapan, Jesús Maudes, Raúl Marticorena Sánchez, N.L. Del Brío, Alexander Kovacs, Cristina Echevarría–Bonet, Daniel Salazar, Jürgen Weischenberg, Hongbin Zhang, Olga Yu. Vekilova, Roberto Serrano-López, Jose Manuel Barandiaran, Konstantin P. Skokov, Oliver Gutfleisch, Olle Eriksson, Heike C. Herper, T. Schrefl, Santiago Cuesta‐López
Read original paper ↗ ·Thin-Film Processing Routes for Combinatorial Materials Investigations—A Review
ACS Combinatorial Science · 2019
Paul J. McGinn
Read original paper ↗ ·The influence of precipitation transformation on Young's modulus and strengthening mechanism of a Cu–Be binary alloy
Materials Science and Engineering A · 2019
Xiaxu Huang, Guoliang Xie, Xinhua Liu, Huadong Fu, Lei Shao, Zifan Hao
Read original paper ↗ ·Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation
ACS Applied Nano Materials · 2019
Yanfu Lu, Susan B. Sinnott
Read original paper ↗ ·The synthesis of competing phase GeSe and GeSe 2 2D layered materials
RSC Advances · 2020
Kentaro Yumigeta, Cassondra Brayfield, Hui Cai, Debarati Hajra, Mark Blei, Sijie Yang, Yuxia Shen, Sefaattin Tongay
Read original paper ↗ ·Thermodynamic insights into interfacial interactions in TiN/amorphous Al 2 O 3 heterostructures: ab initio molecular dynamics and first principles investigation
Inorganic Chemistry Frontiers · 2020
Hwanyeol Park, Donghoon Han, Hong Taek Lim, Euijoon Yoon, Gun‐Do Lee
Read original paper ↗ ·Towards the understanding of the gold interaction with AIII-BV semiconductors at the atomic level
Nanoscale · 2020
B. R. Jany, A. Janas, W. Piskorz, K. Szajna, A. Kryshtal, Grzegorz Cempura, P. Indyka, Adam Kruk, A. Czyrska-Filemonowicz, F. Krok
Read original paper ↗ ·Computational screening of Fe-Ta hard magnetic phases
Physical review. B./Physical review. B · 2020
S. Arapan, P. Nieves, Heike C. Herper, Dominik Legut
Read original paper ↗ ·Matching crystal structures atom-to-atom
The Journal of Chemical Physics · 2020
Félix Therrien, Peter Graf, Vladan Stevanović
Read original paper ↗ ·Freezing water at constant volume and under confinement
Communications Physics · 2020
Matthew J. Powell‐Palm, Boris Rubinsky, Wenhao Q. Sun
Read original paper ↗ ·Strain engineering of oxide thin films for photocatalytic applications
Nano Energy · 2020
Zhao Liu, César Menéndez, Joel Shenoy, Judy Nancy Hart, Charles Christopher Sorrell, Claudio Cazorla
Read original paper ↗ ·Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning
arXiv (Cornell University) · 2020
Kamal Kumar Choudhary, Kevin F. Garrity, Hartman, Steven T., Ghanshyam Pilania, Francesca Tavazza
Read original paper ↗ ·Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures
Advanced Materials Interfaces · 2020
Vincenzo Esposito, Ivano E. Castelli
Read original paper ↗ ·Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation
Physical Review Letters · 2020
Félix Therrien, Vladan Stevanović
Read original paper ↗ ·The first-principles study on the performance of the graphene/WS2 heterostructure as an anode material of Li-ion battery
Journal of Alloys and Compounds · 2020
Mengzhi Zhang, Chunmei Tang, Wang Cheng, Ling Fu
Read original paper ↗ ·Phase Selection and Structure of Low-Defect-Density γ-Al2O3 Created by Epitaxial Crystallization of Amorphous Al2O3
ACS Applied Materials & Interfaces · 2020
Rui Liu, Omar Elleuch, Zhongyi Wan, Peng Zuo, Tesia D. Janicki, Adam Alfieri, Susan E. Babcock, D. E. Savage, J. R. Schmidt, Paul G. Evans, T. F. Kuech
Read original paper ↗ ·The effect of nanostructure dimensionality on the photoelectrochemical properties of derived TiO2 films
Electrochimica Acta · 2021
Hye Won Jeong, Haihua Wu, Gergely Ferenc Samu, Paul Rouster, István Szilágyi, Hyunwoong Park, Csaba Janáky
Read original paper ↗ ·Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid‐State Batteries
Advanced Materials · 2021
Menghao Yang, Yunsheng Liu, Adelaide M. Nolan, Yifei Mo
Read original paper ↗ ·Database Construction for Two-Dimensional Material-Substrate Interfaces
Chinese Physics Letters · 2021
Xian‐Li Zhang, Jinbo Pan, Xin Jin, Yanfang Zhang, Jia‐Tao Sun, Yuyang Zhang, and Shixuan Du
Read original paper ↗ ·Terahertz and UV–VIS Spectroscopy Evaluation of Copper Doped Zinc Magnesium Titanate Nanoceramics Prepared via Sol-Gel Method
ECS Journal of Solid State Science and Technology · 2021
Amany Mohamed El Nahrawy, A. M. Mansour, Ahmed Mohamed Bakr, Ali Belal Abou Hammad
Read original paper ↗ ·Structural and electrical properties of Co-doped ZnO prepared by DC-Magnetron co-sputtering for spintronic applications
Venue not supplied by source · 2021
Galindez Ruales, Édgar Felipe
Read original paper ↗ ·Rational Solid-State Synthesis Routes for Inorganic Materials
Journal of the American Chemical Society · 2021
Muratahan Aykol, Joseph H. Montoya, Jens S. Hummelshøj
Read original paper ↗ ·Promising anode material BN/VS2 heterostructure for the Li-ion battery: The first-principles study
Applied Surface Science · 2021
Chunmei Tang, Mengzhi Zhang, Kaixiao Zhang, Jiangfeng Gong
Read original paper ↗ ·Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre
The Journal of Chemical Physics · 2021
Saeed Moayedpour, Derek Dardzinski, Shuyang Yang, Andrea Hwang, Noa Marom
Read original paper ↗ ·Interfacial Defect of Lithium Metal in Solid‐State Batteries
Angewandte Chemie International Edition · 2021
Menghao Yang, Yifei Mo
Read original paper ↗ ·Interfacial Defect of Lithium Metal in Solid‐State Batteries
Angewandte Chemie · 2021
Menghao Yang, Yifei Mo
Read original paper ↗ ·Metastable materials discovery in the age of large-scale computation
Applied Physics Reviews · 2021
Félix Therrien, Eric B. Jones, Vladan Stevanović
Read original paper ↗ ·Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space
Journal of the American Chemical Society · 2021
Paul K. Todd, Matthew J. McDermott, Christopher L. Rom, Adam A. Corrao, Jonathan J. Denney, Shyam Dwaraknath, Peter G. Khalifah, Kristin Aslaug Persson, James Richmond Neilson
Read original paper ↗ ·Computational synthesis of substrates by crystal cleavage
npj Computational Materials · 2021
Joshua T. Paul, Alice Galdi, C. T. Parzyck, Kyle Shen, Jared Maxson, Richard G. Hennig
Read original paper ↗ ·Influence of vertical strain on the photoelectronic properties of the ReSe2/MoSe2 van der Waals heterostructure
Applied Surface Science · 2021
Fulong Hu, Xuebing Peng, Jing Xie, Yangfang Liao
Read original paper ↗ ·Remarkable-cycle-performance β-bismuthene/graphene heterostructure anode for Li-ion battery
Chinese Chemical Letters · 2021
Shouzheng Wang, Chunmei Tang, Yu Huang, Jiangfeng Gong
Read original paper ↗ ·Synthesis and Characterization of the Ternary Nitride Semiconductor Zn2VN3: Theoretical Prediction, Combinatorial Screening, and Epitaxial Stabilization
Chemistry of Materials · 2021
Siarhei Zhuk, Andrey A. Kistanov, Simon Christian Boehme, Noémie Ott, Fabio La Mattina, Michael Stiefel, Maksym V. Kovalenko, Sebastian Siol
Read original paper ↗ ·