Thermodynamic and Kinetic Tests for Low-Pressure Metal-Flux Growth of Diamond, with an Extension to Cubic Boron NitrideDiamond was grown from a liquid Ga-Fe-Ni-Si alloy near 1 atm, although bulk graphite is thermodynamically more stable under those conditions. This Perspective asks what must be true for a diamond…Rodney S. Ruoff·Aug 22, 2026SaveLearn
First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force FieldsPolyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of microscopic…Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova et al.·Aug 22, 2026SaveLearn
Comparative Assessment of Thermal Transport Theories: Dual-Channel Mechanism Dictates Heat Transport in Ultralow-κ MaterialsAnomalous heat transport in strongly anharmonic crystalline solids poses both a fundamental challenge to the theoretical understanding and an opportunity for thermoelectric and thermal barrier…Soham Mandal, Ashutosh Srivastava, Tanmoy Das et al.·Aug 22, 2026SaveLearn
Attractor-Basin-Limited Fidelity in Reproducible Multistate Vortex MemoryMultilevel non-volatile memory technologies face recurring trade-offs among information density, endurance, retention, and switching energy. We investigate an alternative state variable based on the…M. Rabiu, S. S. Abukari, M. Amekpewu·Aug 21, 2026SaveLearn
Charge Transport Framework for Crystalline pi-Conjugated MaterialsQuantitative charge-transport modelling in crystalline pi-conjugated polymers requires an electronic representation that captures extended conjugation and material-specific electron-phonon…Nisarg Trivedi, Maximilian F. X. Dorfner, Michel Panhans et al.·Aug 21, 2026SaveLearn
A high-entropy form of RMn6Sn6 with distinct magnetotransport regimes correlated to different magnetic structuresThe kagome RMn6Sn6 material family has attracted significant attention as high-temperature metallic magnets with a host of different magnetic orderings and anisotropy. Theoretical studies…Kyle W. Fruhling, Jonathan Gaudet, William D. Ratcliff et al.·Aug 21, 2026SaveLearn
Vibrational, structural, and chemical fingerprints of ion diffusion in crystalline solidsPredicting mobile-ion self-diffusivity D* from molecular dynamics (MD) simulations is essential for identifying promising solid-state electrolytes, but directly simulating ion diffusion is…Gavin Winter, Juno Nam, Rafael Gómez-Bombarelli·Aug 21, 2026SaveLearn
Investigating Sulfur Vacancy Passivation in Monolayer MoS2 FETs via Optically Coupled Low-Frequency Electrical Noise SpectroscopyTransition metal dichalcogenide monolayers are promising materials for electronic and photonic applications, yet the performance of chemical vapour deposition grown films is severely limited by…Shashwata Chattopadhyay, Soumyadip Hazra, Sraboni Dey et al.·Aug 21, 2026SaveLearn
Automated Analysis to Reveal Grain Boundary Phase MicrostructuresWe develop a method for analyzing grain boundary (GB) microstructures that identifies distinct interfacial phases and the dislocation line defects separating them. Similar to bulk materials, GBs can…R. Daniel Moore, Ian S. Winter, Robert E. Rudd et al.·Aug 21, 2026SaveLearn
Machine-learned exchange-correlation functionals for molecules, solids, and reactive surfacesThe application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learning with explicitly…Mohamed S. Abdallah, Zhuotao Jin, Boris Kozinsky et al.·Aug 21, 2026SaveLearn
All-Optical Control of Interfacial Polarization in MoS2/WSe2 HeterobilayersAll-optical tuning of van der Waals heterostructures with coherent radiation offers a promising path toward ultrafast memory and optoelectronic devices. In the first-principles framework of real-time…Muhammad Sufyan Ramzan, Giancarlo Soavi, Caterina Cocchi·Aug 21, 2026SaveLearn
Dirac Surface States and Nonlocal Quantum Tunneling in Topological Semiconductor Mo2SeTe3 for High-Performance Tunnel FETsA first-principles and device-level study of the quasi-two-dimensional transition-metal chalcogenide Mo2SeTe3 is performed. The material is found to be a weak topological semiconductor with a…Zafar Sadik Mehrub, Suvodip Kundu Arnob, Md. Tareq Mahmud et al.·Aug 21, 2026SaveLearn
Chemical Control of Electronic Structure and Topology in Tellurium-Encapsulated SiliceneWe investigate chemical control of the electronic, optical, and topological properties of two-dimensional Si2X2Te2 (X = B, Al, Ga, and In) monolayers using…Gabriel Elyas Gama Araujo, Andre Luis de Oliveira Batista, Willian Oliveira Santos et al.·Aug 21, 2026SaveLearn
Symmetry-engineering ferroelectricity in silicon dioxidesIt is a long-established rule for classical ferroelectricity that any ferroelectric crystal must adopt one of the 10 specific polar point groups. Here we predict a unique type of ferroelectricity…Yin Dai, Menghao Wu·Aug 21, 2026SaveLearn
Sulfur-rich Spirofluorene-Bridged N Heterotriangulene Redox-Active PolymersSulfur-rich spirofluorene-bridged N-heterotriangulene (FTN) polymers featuring covalently linked oligosulfide units and a terthiophene-based analogue were synthesized via nucleophilic aromatic…Angelina Jocic, Tom Wickenhäuser, Sebastian Lindenthal et al.·Aug 21, 2026SaveLearn
Soft and chiral phonons in chiral phase of K3NiO2Raman scattering measurements confirmed the theoretical prediction that the structural phase transition from the achiral tetragonal to the chiral tetragonal phase, which occurs near 400 K, is induced…Hong Dang Nguyen, Fedir Borodavka, Miroslav Lebeda et al.·Aug 21, 2026SaveLearn
Identification of the length scale parameter of simplified strain gradient elasticity from standard Mode I fracture testsRecently, it was shown that additional material constants of strain gradient elasticity (SGE) can be identified for brittle and quasi-brittle materials based on the analysis of experimental data on…Yury Solyaev, Kirill Shelkov, Pavel Polyakov·Aug 21, 2026SaveLearn
On Transmission Function Amplitude and Phase Recovery in Multislice Electron PtychographyMultislice electron ptychography commonly accounts for inelastic scattering by including an absorptive object potential in the reconstruction forward model that attenuates the elastic signal.…Bridget R. Denzer, Colin Gilgenbach, James M. LeBeau·Aug 21, 2026SaveLearn
Scalable photoexcitation-induced molecular dynamics with machine-learned HamiltoniansUltrafast photoexcitation offers a controllable route to steer structural dynamics in solids, yet predicting how nonequilibrium electronic excitation drives lattice motion across extended spatial and…Leyu Cai, Yunzhe Jia, Daqiang Chen et al.·Aug 21, 2026SaveLearn
Quasi-one-dimensional topological band structure and van Hove singularities in monolayer TaIrTe4 from laser μ-ARPESRecent transport experiments reported a quantum spin Hall insulator phase in monolayer 1T-TaIrTe4 gated away from charge neutrality. This phase is not predicted by band structure calculations and…Honey Boban, Tanguy Prongué, Amarjyoti Choudhury et al.·Aug 21, 2026SaveLearn
Scalable Cyclic Olefin Copolymer Encapsulation for High Optical Quality of TMD MonolayersMonolayer transition metal dichalcogenides (TMDs) combine a direct bandgap, strongly bound excitons, and pronounced second-order optical nonlinearity, which makes them promising materials for…Suprova Das, Md Tarik Hossain, Zlata Fedorova et al.·Aug 21, 2026SaveLearn
Broken Inversion Symmetry via a Magic Methyl EffectPolar liquid crystals - fluid phases in which molecular dipoles organise into ferro- or antiferroelectric states - present a highly constrained molecular design space, where small changes can…Calum J Gibb, Jordan Hobbs, Caitlin O Brien et al.·Aug 21, 2026SaveLearn
Systematic and accurate anharmonic formation free energies of metastable defects via a constrained Bayesian Adaptive Biasing Force frameworkComputing the formation free energies of metastable defects at finite temperature remains challenging due to anharmonicity, the multiplicity of basins and the frequent occurrence of migration events.…Clovis Lapointe, Anruo Zhong, Manuel Athènes et al.·Aug 21, 2026SaveLearn
First-principles design of main-group dimer defects in ZnO as candidate quantum defectsZinc oxide (ZnO), a wide-band-gap semiconductor with mature growth techniques, is a promising host for optically active quantum spins. Yet, optically active quantum defects in ZnO remain largely…Taejoon Park, Erik Alfredo Perez, Shimin Zhang et al.·Aug 21, 2026SaveLearn
Prediction of a layer nonlinear Hall effect in bilayer nonmagnetic or antiferromagnetic systemsNonlinear Hall effects provide a powerful probe of quantum geometry in solids and enable rectification phenomena beyond the constraints of linear response. In this Letter, we predict a layer…Zehou Li, Shenda He, Pan Zhou et al.·Aug 21, 2026SaveLearn