Barrier-channel intermixing and 2-dimensional electron gas degradation in Al-rich Al(Ga)N/AlGaN high electron mobility transistor heterostructuresIn this work, we report on recent results in understanding and addressing the issue of interface smearing in high-aluminium content AlGaN/AlGaN heterostructures. On the one hand, the growth of…Pietro Pampili, Vitaly Z. Zubialevich, Badal Mondal et al.·Jun 3, 2026SaveLearn
Machine learning via artificial neural networks coupled with density functional theory and experiments for thermodynamic optimization of high-entropy alloys for hydrogen storage at room temperatureHigh-entropy alloys (HEAs) have received considerable attention for hydrogen storage because of their compositional flexibility; however, designing HEAs with optimal thermodynamics is critical. This…Shivam Dangwal, Pranav Kumar, Yuji Ikeda et al.·Jun 3, 2026SaveLearn
Strain-induced suppression of thermochromism in divalent cobalt molybdate thin filmsThermochromic oxides provide a platform for coupling lattice, electronic, and magnetic degrees of freedom, with divalent cobalt molybdate CoMoO4 as a prototypical example. Despite extensive…Kiri Van Koughnet, Joey Williamson, Kane Hill et al.·Jun 3, 2026SaveLearn
Local multiferroic ordering at room temperature in collinear magnetoelectric antiferromagnets induced by flexo-Zeeman couplingSpin-driven multiferroicity attracts significant interest due to its tunability and inherently strong magnetoelectric coupling. While this mechanism induces sizeable electric polarization, it…Paulina J. Prusik, Igor Veremchuk, Florin Radu et al.·Jun 3, 2026SaveLearn
Curvature-driven revival of charge density waves in non-Euclidean spaceStrongly correlated quantum states, such as charge density waves (CDWs), are exquisitely sensitive to Fermi surface topology and lattice symmetry, and are typically quenched by heavy carrier doping.…Zhipeng Song, Zeyu Liu, Junde Liu et al.·Jun 3, 2026SaveLearn
Tunable Rashba Splitting in Janus InXPbP (X = S, Se, Te) Monolayers for Enhanced Photocatalytic Water SplittingJanus two-dimensional (2D) materials exhibiting Rashba spin splitting have recently attracted considerable attention owing to their potential applications in spintronic devices and photocatalytic…Vuong Van Thanh, Nguyen Minh Quan, Nguyen Tuan Hung·Jun 3, 2026SaveLearn
Why Fe doping kills photoluminescence in CsPbCl3 but not in CsPbBr3: Role of midgap Fe 3d states and electron-phonon couplingUnderstanding the impact of transition-metal doping on the optoelectronic properties of halide perovskite nanocrystals is essential for their rational design in photonic applications. We establish…Arpan Das, Saptarshi Chakraborty·Jun 3, 2026SaveLearn
Electron-Ion Path Integral Monte Carlo with Hard CoreWe performed numerical (restricted) path integral Monte Carlo experiments on metallic Hydrogen from first principles. We study a quantum two component plasma where one component is made of pointwise…Riccardo Fantoni·Jun 3, 2026SaveLearn
Spin-polarization of the electric current in half-metallic Co2MnSi Heusler thin filmsUsing propagating spin wave spectroscopy we measure the spin wave Doppler shift in patterned MgO/Co2MnSi/MgO thin films and determine the degree of spin-polarization of the electric current. Our…José Solano Córdova, Anna Maria Friedel, Quentin Rossi et al.·Jun 3, 2026SaveLearn
Mechanical bistability and hysteresis in graphene-CNT hybrid systems: from atomistic simulations to macroscale structural responsesHybrid systems composed of graphene (Gr) and carbon nanotubes (CNTs), such as films and aerogels, have attracted broad attention for applications in electronics, mechanics, energy, and environmental…Mingda Ding, Nanami Sakurai, Man Shen et al.·Jun 3, 2026SaveLearn
Shape of temperature dependence of spontaneous magnetization of various ferromagnetsThe shape of the temperature dependence of spontaneous magnetization was analyzed for about forty ferromagnetic materials. The squareness of the shape was determined by fitting the magnetization…A. Perevertov·Jun 3, 2026SaveLearn
A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS PackageWe present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package.…Taoni Bao, Yuanbo Li, Zichao Deng et al.·Jun 3, 2026SaveLearn
From Symmetry to Stability: Structural and Electronic Transformation in Cs2KInI6Cs2KInI6 is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar cell applications. Our first-principles calculations reveal that its…Mohammad Bakhsh, Victor Trinquet, Rogério Almeida Gouvêa et al.·Jun 3, 2026SaveLearn
First-principles calculations of electronic structureThe emergence of high-mobility at provides a fertile platform for exploring emergent quantum phenomena and next-generation oxide electronics. Here, using first-principles density functional theory…Arpan Das·Jun 2, 2026SaveLearn
Physical properties of R2Co6Al20-δ (R = Gd-Tm, Y) single crystalsRare-earth (R) based intermetallic compounds can often exhibit diverse physical properties and distinct magnetic anisotropies. A Notable example are the light rare earth members of the mono-clinic,…Sushma Kumari, Fernando A. Garcia, Juan Schmidt et al.·Jun 2, 2026SaveLearn
Emergence of Macroscopic Quantum Order via Translational Zero ModesMacroscopic quantum coherence in solids, such as in superfluids, superconductors, and condensates, is generally limited to low temperatures because order forms within a fixed excitation spectrum…Kenan Gundogdu·Jun 2, 2026SaveLearn
Topological Weyl Phase of an Ideal Spin-Gapless Semiconductor KCrSeThe coexistence of topological and spin-polarized electronic states within a single material platform provides an attractive route toward emergent quantum phenomena and spintronic functionalities.…Subhajit Mandal, Bishal Das, Himanshu Sharma et al.·Jun 2, 2026SaveLearn
Bernoulli principle in ferroelectricsFerroelectric materials, characterized by spontaneous electric polarization, exhibit remarkable parallels with fluid dynamics, where polarization flux behaves similarly to fluid flow. Understanding…Anna Razumnaya, Yuri Tikhonov, Dmitrii Naidenko et al.·Jun 2, 2026SaveLearn
Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO2X-ray photoemission spectroscopy (XPS) is a powerful technique to gain insight into the chemical properties of oxide surfaces. However, the interpretation of XPS spectra is notoriously difficult as…Wenxuan Cai, Stefan Kucharski, Chris Blackman et al.·Jun 2, 2026SaveLearn
Quantitative Detection of Molecular Oxygen in the Gas Phase with Fluorescent NanodiamondsThe quantitative detection of paramagnetic molecular oxygen (O2) in gas mixtures using optically detected magnetic resonance (ODMR) from negatively charged nitrogen-vacancy (NV-) centers in…Nicholas A. Nunn, Antonin Marek, Alex I. Smirnov et al.·Jun 2, 2026SaveLearn
RamanGPT: Bidirectional Mapping Between Crystal Structures and Raman Spectra with Graph Neural Networks and Generative TransformersRaman spectroscopy is one of the most accessible vibrational probes in materials laboratories, but its forward problem (structure to spectrum) is bottlenecked by the cost of density functional…Frank M. Abel, Jaehyung Lee, Charles R. Campbell et al.·Jun 2, 2026SaveLearn
Demonstrating magnetic memory in iron-rhodium structures using a quantum diamond microscopeIron-rhodium (FeRh) has a first-order phase transition near room temperature between antiferromagnetic (AFM) and ferromagnetic (FM) phases, making it a promising material for magnetic memory…Kristine V. Ung, Gregory M. Stephen, Nicholas A. Blumenschein et al.·Jun 2, 2026SaveLearn
Molecular neutron spectroscopy techniques applied to ceramics α-SiC and β-Ga2O3Neutron spectroscopy is a powerful technique for determining the vibrational states of matter. Instruments with fixed geometry may measure inelastic scattering at a limited set of angles, producing a…Adam J. Jackson, Svemir Rudić, Manh Duc Le et al.·Jun 2, 2026SaveLearn
Reversible Superdense Ordering of Tetragonal Lithium in a Layered MaterialUnderstanding lithium (Li) ordering and dynamics is foundational in energy storage. X-ray based experimental methods do not simultaneously provide atomic structure information together with chemical…Natalie L. Williams, Stephen D. Funni, Sihun Lee et al.·Jun 2, 2026SaveLearn
Microscopic derivation of the microstretch theory for carbon nanotubesTwisted carbon nanotubes support phonons involving not only torsion, naturally associated with microrotation, but also radial breathing, which requires a scalar stretch degree of freedom. We derive…Naoki Nishimura, Mamoru Matsuo, Takeo Kato·Jun 2, 2026SaveLearn