Chemical transformation of MgH2/V2O5 composite to Mg-V-O rock salt and its influence on the electrochemical Li conversion and hydrogen storage characteristics of MgH2This study investigates the lithium conversion behavior of a hydrogen storage material based on vanadium oxide added magnesium hydride. To understand the chemical interaction between vanadium oxide…D. Pukazhselvan, Ihsan Caha, Francisco J. A. Loureiro et al.·Apr 28, 2026SaveLearn
Spin-Axis-Layer Locking for Intrinsic Bipolar Altermagnetic Semiconductors: Proof-of-Concept in Bilayer CuBr2Electrical control of spin and magnetic sublattice degrees of freedom is essential for multifunctional and low-power spintronic devices. Bipolar altermagnetic semiconductors (BAMSs)-characterized by…Wei Ma, Dengpan Ma, Zhiheng Lv et al.·Apr 28, 2026SaveLearn
Physical properties of transition metal hydride superconductors Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) by first-principles calculationsIn this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and optical properties of…Md Ashraful Alam, Md Abdul Hadi Shah, F. Parvin et al.·Apr 28, 2026SaveLearn
Substitutional platinum as an efficient nonradiative recombination center in siliconPlatinum (Pt) is widely used for carrier-lifetime control in silicon power devices, yet the microscopic nonradiative recombination mechanism of the substitutional platinum (PtSi)…Zhenxing Dai, Menglin Huang, Xin-Gao Gong et al.·Apr 28, 2026SaveLearn
Tuning magnitude and direction of lattice thermal conductivity in transition metal dichalcogenide heterobilayersWe investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX2-M^2 transition metal dichalcogenide heterobilayers from first…Elliot Perviz, Antonio Cammarata·Apr 28, 2026SaveLearn
Benchmarking bandgap prediction in semiconductors under experimental and realistic evaluation settingsAccurate bandgap prediction is crucial for semiconductor applications, yet machine learning models trained on computational data often struggle to generalize to experimental bandgap measurements.…Haolin Wang, Xianyuan Liu, Anna Jungbluth et al.·Apr 28, 2026SaveLearn
Electronic structures of spin-orbit-coupled metal candidate PbRe2O6: one dimensionality and molecular orbital formationWe present a first-principles investigation of the electronic structure of the inversion-symmetry-broken spin-orbit-coupled metal candidate PbRe2O6. Our calculations reveal that the Fermi…Yuki Yanagi, Michi-To Suzuki·Apr 28, 2026SaveLearn
Probing sliding ferroelectricity in bilayer Td-WTe2 with high-harmonic generationHigh-harmonic generation is a sensitive all-optical probe of symmetry and electron dynamics in solids. Here, we use first-principles time-dependent density functional theory (TDDFT) to study…Elias Greil, Alba de las Heras, Angel Rubio et al.·Apr 28, 2026SaveLearn
From Ultrafast Demagnetization to Ultrafast Spintronics : a 30 years storyThe discovery of femtosecond laser-induced ultrafast demagnetization in 1996 opened a new field, femtomagnetism, in which magnetic order can be quenched on timescales shorter than a picosecond. This…Quentin Remy, Stéphane Mangin·Apr 28, 2026SaveLearn
Proximity Ferroelectricity Driven by Mobile High-Miller-Index Domain WallsWurtzite ferroelectrics such as scandium-doped aluminum nitride (AlScN) are promising for next-generation memory because of their compatibility with semiconductor processes and strong spontaneous…Changming Ke, Shi Liu·Apr 28, 2026SaveLearn
Benchmarking Universal Machine-Learned Interatomic Potentials for High-Temperature Metal-Organic Framework ChemistryUniversal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present…Connor W. Edwards, Jack D. Evans·Apr 28, 2026SaveLearn
Kohn-Sham Hamiltonian from Effective Field Theory: Quasiparticle Band Narrowing from Frozen Core DynamicsKohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical…Xiansheng Cai, Han Wang, Kun Chen·Apr 28, 2026SaveLearn
Electric-field control of hydrogen bonding via interfacial charge at atomic resolutionHydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge…Nassar Doudin, Jian Jiang, Chun Tang et al.·Apr 28, 2026SaveLearn
Ultrafast Energy Absorption in Silicon Controlled by Two-Color Double PulsesWe theoretically show that energy absorption in crystalline silicon can be controlled by two-color femtosecond double-pulse irradiation, in which two temporally separated pulses with different…Eiyu S. Gushiken, Mizuki Tani, Hiroki Katow et al.·Apr 28, 2026SaveLearn
Holonomy-based Diagnostic of Strain Compatibility in Birefringence Imaging of Stress-induced Ferroelectric SrTiO3We introduce a holonomy-based geometric diagnostic for birefringence-derived director fields and apply it to stress-induced ferroelectric SrTiO3. Treating the director as a line field in…Hirotaka Manaka, Kazuma Seike, Yoko Miura·Apr 28, 2026SaveLearn
Dielectric Screening in Electromagnetic Dressing of SemiconductorsNonequilibrium manipulation of quantum materials via electromagnetic dressing provides an on-demand route to tailoring electronic band structures through Floquet engineering. Time- and angle-resolved…Quentin Courtade, Umberto Dellasette, Sotirios Fragkos et al.·Apr 28, 2026SaveLearn
Understanding Damping Mechanisms via Spin Diffusion Length in Low-damping Li0.5Al1.0Fe1.5O4 Spinel Ferrite Thin FilmsThe mechanisms underlying magnon damping are of fundamental and technological interest in low-damping materials. We find low-damping ferrimagnetic insulator Li0.5Al1.0Fe1.5O4 (LAFO)…Katya Mikhailova, Lerato Takana, Guanxiong Qu et al.·Apr 27, 2026SaveLearn
Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol-Gel SynthesisSol-gel synthesis is a wet-chemical processing route for the fabrication of functional materials offering control over composition, morphology, and microstructure at relatively low processing…Diyi Cheng, Tim Kodalle, Anika T. Promi et al.·Apr 27, 2026SaveLearn
Trillion-atom molecular dynamics simulations with ab initio accuracyMaterial properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The μm mesoscale is also the size which can be observed directly under an optical…Pengfei Suo, Wudi Cao, Xingxing Wu et al.·Apr 27, 2026SaveLearn
Improved Electrochemical Performance and Diffusion kinetics by Boron-doping in Na0.66Mn0.8Fe0.2O2 Layered Cathodes for Sodium-Ion BatteriesWe report the electrochemical investigation and study the diffusion kinetics of boron doped Na0.66Mn0.8Fe0.2O2 (B-NMFO) cathode materials for sodium-ion batteries. Notably, the…Jayashree Pati, P. Senthilkumar, Deepak Seth et al.·Apr 27, 2026SaveLearn
Bottom-up realization of a type-II organic-TMD heterointerface: Pentacene on monolayer WS2Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic…Michele Capra, Christian S. Kern, Mira S. Arndt et al.·Apr 27, 2026SaveLearn
Physical Basis for Band Transport and Dimensionality in Amorphous Oxide Semiconductor Field-Effect TransistorsA consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has…Ananth Dodabalapur, Chankeun Yoon, Xiao Wang·Apr 27, 2026SaveLearn
Step- and terrace-resolved crystal truncation rod scattering from vicinal surfaces under coherent heteroepitaxyWe develop a general theory of crystal truncation rod (CTR) scattering from vicinal surfaces with a coherently strained heteroepitaxial film. The formalism incorporates film-induced interference…Junlin Wu, Erqi Xu, Qihui Lin et al.·Apr 27, 2026SaveLearn
Electronic and optical properties of arsenic monolayers: from planar honeycomb to the puckered phaseGroup-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers,…Niloufar Dadkhah, Walter R. L. Lambrecht·Apr 27, 2026SaveLearn
Mapping Reversal Pathways and Interaction Fields in Artificial Spin IceIn artificial spin ice (ASI), magnetic interactions between nanomagnets determine both the stable states and the switching pathways under an applied field. Here, first-order reversal curve (FORC)…Brindaban Ojha, Matías P. Grassi, Vassilios Kapaklis·Apr 27, 2026SaveLearn