Results 51 to 60 of about 1,602 (228)

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

Directing Near‐Perfect (001) Orientation in Wafer‐Scale BiOI Thin Films via Halide‐Mediated van der Waals Stacking

Advanced Materials, EarlyView.
Our work introduces a new framework that fundamentally changes how orientation in bismuth oxyhalide systems is approached. Comprehensive experiments, backed by theoretical models, reveal the pivotal role of halide anions to modify the van der Waals stacking energies required to direct orientation. Our method enables the fabrication of near perfect (001)
Gabriel Aygur, Ashakiran Maibam, Hayden Tuohey, Tony Nguyen, Mei Xian Low, Sumeet Walia, Zijun (June) Yong, Ravichandar Babarao, Daniel Gomez, Enrico Della Gaspera, Joel van Embden   +10 more
wiley   +1 more source

A Cu2S/NiOOH Heterojunction Enables Highly Selective Ammonia‐to‐Nitrite Electrooxidation at Industrially Relevant Current Densities

Advanced Materials, EarlyView.
Cu2S/NiOOH heterojunction enables efficient ammonia electrooxidation coupled with hydrogen evolution. Interfacial electronic modulation of Ni sites promotes selective NH3‐to‐NO2− electrooxidation at high current density. In a membrane electrode assembly, Cu2S/NiOOH maintains over 90% Faradaic efficiency of nitrite at 800 mA cm−2, highlighting its ...
Ke Wang, Hongzhe Anna Xu, Xin Mao, Xuefei Wang, Min Zheng, Chun‐Chuan Kao, Limei Yang, Jiashu Wang, Boming Sun, Shokoofeh Varshooy, Aijun Du, Qi‐Long Zhu, Jian Liu, Zhenguo Huang   +13 more
wiley   +1 more source

Ab initio phasing macromolecular structures using electron-counted MicroED data. [PDF]

Nat Methods, 2022
Martynowycz MW, Clabbers MTB, Hattne J, Gonen T.   +3 more
europepmc   +1 more source

Ambiguities in Ab Initio Phasing [PDF]

Science, 1993
T O, Yeates, K Y, Zhang
openaire   +2 more sources

Sub‐nm2 Ferroelectric Domains via Charged 180° Walls in ZrO2

Advanced Materials, EarlyView.
Ferroelectric ZrO2${\rm ZrO}_2$ thin films host closely spaced charged 180∘$^{\circ }$ domain walls that vertically compress polar domains beyond their lateral half‐unit‐cell limit. These head‐to‐head and tail‐to‐tail walls show distinct bulk‐like structures, natural oxygen‐mediated stabilization, and highly asymmetric mobility, highlighting new ...
Nashrah Afroze, Hamoon Fahrvandi, Guodong Ren, Pawan Kumar, Christopher Nelson, Sarah Lombardo, Mengkun Tian, Ping‐Che Lee, Jiayi Chen, Manifa Noor, Kisung Chae, Sanghyun Kang, Prasanna Venkat Ravindran, Matthew Bergschneider, Gwan Yeong Jung, Pravan Omprakash, Gardy K. Ligonde, Nujhat Tasneem, Dina Triyoso, Steven Consiglio, Kanda Tapily, Robert Clark, Gert Leusink, Jayakanth Ravichandran, Shimeng Yu, Andrew R Lupini, Andrew C Kummel, Kyeongjae Cho, Duk‐Hyun Choe, Nazanin Bassiri‐Gharb, Josh Kacher, Rohan Mishra, Jun Hee Lee, Asif Khan   +33 more
wiley   +1 more source

Fragment-Based <i>Ab Initio</i> Phasing of Peptidic Nanocrystals by MicroED. [PDF]

ACS Bio Med Chem Au, 2023
Richards LS, Flores MD, Millán C, Glynn C, Zee CT, Sawaya MR, Gallagher-Jones M, Borges RJ, Usón I, Rodriguez JA.   +9 more
europepmc   +1 more source

Ab initio Phase Diagram of Ta2O5

Tantalum pentoxide (Ta2O5) is a polymorphic wide-bandgap semiconductor with outstanding dielectric properties and widespread use in optical and electronic technologies. Its rich structural diversity, arising from multiple polymorphs accessible under different synthesis conditions, has made Ta2O5 a long-standing subject of interest.
Gong, Yan, Tang, Huimin, Yang, Yong, Kawazoe, Yoshiyuki   +3 more
openaire   +2 more sources

Ab Initio Study of the β-Fe2O3 Phase

Molecules
We present first-principles results on the electronic and magnetic properties of the cubic bulk β-phase of Fe2O3. Given that all Fe–Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground ...
Priyanka Mishra, Carmine Autieri
openaire   +4 more sources

1T‐to‐2H Phase Evolution During Epitaxial Growth of Transition Metal Dichalcogenides

Advanced Materials, EarlyView.
During MOCVD growth of MoS2 and WSe2, a transient metallic 1T phase emerges in early, edge‐rich, chalcogen‐deficient domains and declines as the films ultimately coalesce as 2H material. Together, experiments and ReaxFF simulations link domain size, edge stoichiometry, and vacancies to this evolution.
Andrew R. Graves, Yiru Zhu, Matin Salimi Irdmusa, Nadire Nayir, Thomas V. Mc Knight, Chen Chen, Ke Wang, Adri C. T. van Duin, Joan M. Redwing   +8 more
wiley   +1 more source