Results 111 to 120 of about 205,731 (294)

Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes

Advanced Materials, EarlyView.
Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro, Hugo Aramberri, Víctor Rouco, Gabriel Sánchez‐Santolino, Mariona Cabero, Fernando Gallego, David Sánchez‐Manzano, José M. González‐Calbet, Federico Mompeán, Mar García‐Hernández, Alberto Rivera‐Calzada, Jorge Íñiguez‐González, Carlos León, Jacobo Santamaría   +13 more
wiley   +1 more source

Internal Conversion vs. Intersystem Crossing – What Drives the Dynamics of Cyclic α,β-Enones?

EPJ Web of Conferences, 2013
The origin of ultrafast intersystem crossing and its competitiveness with singlet pathways was studied in cyclic α,β-enones by transient absorption, time-resolved photoelectron spectroscopy and ab initio calculations.
Riedle E., Bradler M., Wu G., Schuurman M. S., Lang P., Schalk O., Stolow A.   +6 more
doaj   +1 more source

Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3 [PDF]

Computational Materials Science, 2013
14 pages, 5 ...
openaire   +2 more sources

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

Polymorph‐Specific Electronic Transduction in WO3 during Molecular Sensing

Advanced Materials, EarlyView.
Metal‐oxide polymorphs with similar surface chemistry can nevertheless exhibit distinct sensing properties. In γ‐ and ε‐WO3, analyte adsorption appears comparable; yet, only ε‐WO3 induces a pronounced lattice electronic perturbation that accommodates charge in sub‐conduction band minimum states.
Matteo D'Andria, Meng Yin, Stefan Neuhauser, Vlasis G. Mavrantzas, Ying Chen, Ken Suzuki, Andreas T. Güntner   +6 more
wiley   +1 more source

Theoretical study of CaO, CaS and CaSe via first-principles calculations

Results in Physics, 2018
ab initio Calculations were performed to study the properties of CaO, CaS and CaSe alkaline earth chalcogenides in the B1 (NaCl) and B2 (CsCl) phases.
Manal M. Abdus Salam
doaj   +1 more source

Ab initio Calculations for Astrochemistry

8 pages, 1 figure -- Chapter II of the National Congress of (proto-)Planetary Astrochemistry (CNAP II) Proceedings - Accepted for publication on MemSAIt, in ...
Tonolo, Francesca, Alessandrini, Silvia
openaire   +2 more sources

Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses

Advanced Materials, EarlyView.
Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami, Yangming Wang, Seigo Souma, Hiroto Nakamura, Akito Sakai, Takumi Osumi, Hang Su, Hikaru Watanabe, Shun'ichiro Kurosawa, Rikuto Oiwa, Daisuke Nishio‐Hamane, Kosuke Nakayama, Takuya Nomoto, Ryotaro Arita, Takafumi Sato, Satoru Nakatsuji   +15 more
wiley   +1 more source

LEAD: Literature Enhanced Ab Initio Discovery of Nitride Dusting Layers for Enhanced Tunnel Magnetoresistance and Lower Resistance Magnetic Tunnel Junctions

Advanced Materials, EarlyView.
Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam, William S. Rogers, Chen‐Yu Hu, Ming‐Yuan Song, Xinyu Bao, Shehrin Sayed, Jean Anne C. Incorvia   +6 more
wiley   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source