Charge dynamics in the Weyl semimetals NbIrTe4 and TaIrTe4 under pressure: Signatures of an electronic phase transitionA high-pressure investigation of the Weyl semimetals NbIrTe4 and TaIrTe4 is presented, using infrared spectroscopy supplemented by density functional theory calculations. The experimental…M. Lamp, J. Ebad-Allah, A. Chmeruk et al.·Jun 1, 2026SaveLearn
Giant dielectric permittivity in Nb-doped rutile crystalsDielectric properties of Nb-doped (~1.5 at%) rutile single crystals were studied in the 10-300 K temperature range (at frequencies below the MHz range down to 0.3 K) in a broad frequency range, up to…D. Nuzhnyy, V. Bovtun, J. Petzelt et al.·Jun 1, 2026SaveLearn
Interface Symmetry and Electrostatic Stabilization of Strain-Resilient Janus Heterobilayers for Flexible PiezotronicsThe electronic structure of conventional two-dimensional transition metal dichalcogenides (TMDs) is highly sensitive to lattice deformation, often leading to indirect-to-direct band-gap transitions…Surender Kumar, Mostafa Torkashvand, Stefan Velja et al.·Jun 1, 2026SaveLearn
Iterative Thermodynamic Augmentation of Spatially Resolved Analytic Microscopy for Fast-Diffusing SolutesThe spatially resolved quantification of fast-diffusing solutes presents several challenges in analytic microscopy. Given the critical role of interstitially alloyed elements in physical metallurgy,…Santiago Benito, Louis Becker, Niels Jöns et al.·Jun 1, 2026SaveLearn
Polaron Transport in TiO2 from Machine Learning Molecular DynamicsTransition metal oxides have attracted much attention as photo(electrochemical)-catalysts but practical applications are typically hampered by their low and anisotropic charge mobility. A deep…Christian S. Ahart, Denan Li, Jochen Blumberger et al.·Jun 1, 2026SaveLearn
Hydrogen trapping and interfacial decohesion at the α-Al2O3(0001)/Fe(110) interfaceHydrogen embrittlement and tritium leakage pose critical challenges for fusion reactor structural components, rendering α-Al2O3/Fe interfaces vital as tritium permeation barriers. Here, the…Youngseok Hwang, Norihito Sakaguchi, Yuji Kunisada·Jun 1, 2026SaveLearn
Altermagnetism in MnF2: Band Splitting and Its Physical ConsequencesMnF2 is widely regarded as a candidate altermagnet, but the magnitude and implications of its altermagnetic band splitting remain debated. Using electronic-structure calculations, we construct…Igor Solovyev·Jun 1, 2026SaveLearn
A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical CompositionsDesigning novel inorganic materials through generative models remains an important challenge for material science, driven by the complexity and diversity of inorganic structures across expansive…Thang Dang, Haderbache Amir, Tzanakakis Alexandros et al.·Jun 1, 2026SaveLearn
Disorder-driven symmetry suppression by van der Waals planar defects in a magnetic topological insulatorMagnetic topological insulators offer a platform to control electronic topology through magnetic order, yet reliable routes to tune their properties remain limited. Here, we show that ion irradiation…Rikkie Joris, Heyi Xia, Ana Beatriz Pedro Fontes et al.·Jun 1, 2026SaveLearn
The Emergence of Photonic Crystalline Order and Time-Series Dynamics in NaCl Droplet DepositionCrystallization during droplet evaporation gives rise to complex, self-organized structures, yet the mechanisms underlying the emergence of ordered functional phases remain poorly understood. In this…Grzegorz S. Żmija, Grzegorz Cios, Benedykt R. Jany·Jun 1, 2026SaveLearn
DFT calculations of magnetocrystalline anisotropy energy with fixed spin momentThe development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) -…Justyn Snarski-Adamski, Joanna Marciniak, Wojciech Marciniak et al.·Jun 1, 2026SaveLearn
Flat interface between amorphous ices and the role of MDA-like intermediate states in the LDA-HDA transformationThe pressure-induced transformation between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) is a prototypical polyamorphic transition, yet its microscopic mechanism - and in…Anastasiia Shupletsova, Vladimir Stegailov·May 31, 2026SaveLearn
Resonant Raman scattering in bilayer 3R-MoS2Raman scattering is a powerful spectroscopic technique widely employed to investigate light-matter interactions and lattice dynamics in two-dimensional materials. Here, we investigate the…Chinmay K. Mohanty, Kacper Walczyk, Tomasz Woźniak et al.·May 31, 2026SaveLearn
How Can Machine Learning Accelerate CALPHAD Free Energy Modeling?The CALPHAD framework provides a rigorous basis for thermodynamic modeling, yet its ability to predict new chemistries is restricted by limited data and by functional forms that rely heavily on…Chen Shen, Muhammad Waqas Qureshi, Mark Asta et al.·May 31, 2026SaveLearn
Giant enhancement in spin-to-charge conversion in Bi2Se3/NiFe heterostructure via interface engineeringTopological insulators provide a promising platform for spintronic applications owing to their spin-momentum-locked surface states and efficient spin-to-charge conversion. Among these, Bi2Se3 has…Sourav Rajat Subhra Maitra, Poulami Manna, Ravi Prakash Singh et al.·May 31, 2026SaveLearn
A literature-grounded scientific reasoning framework for defect-engineered TiO2 photocatalystsDefect-engineered TiO2 photocatalysts are extensively investigated for photocatalytic hydrogen evolution; however, the highly heterogeneous nature of the literature, including inconsistent…F. J. Dominguez-Gutierrez, E. Wierzbicka·May 31, 2026SaveLearn
Topological Surface States and Anisotropic Magnetotransport in SnSb6Te10We have investigated the electronic structure and magnetotransport properties of SnSb6Te10 single crystals using density functional theory (DFT), synchrotron-based angle-resolved…Mohit Mudgal, Subhajit Mandal, Bishal Das et al.·May 31, 2026SaveLearn
Ab initio evidence for a framework-preserving spin-polarized high-DOS state in D-type carbon schwarzite C136Negative Gaussian curvature provides an unusual route for designing electronic structure in extended sp2 carbon networks. Here I report ab initio density-functional calculations on the D-type carbon…Eugene Yashin·May 31, 2026SaveLearn
Defects, Corrugation and Temperature Govern Rarefied-Air Drag on Graphene CoatingsIn rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas-surface momentum exchange, making surface structure and chemistry key design…Samuel Cajahuaringa, Davide Bidoggia, Maria Peressi et al.·May 31, 2026SaveLearn
A General-Purpose and Efficient Machine-Learned Potential for SiC from Ambient to Extreme EnvironmentsSilicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been…Jintong Wu, Zhuang Shao, Junlei Zhao et al.·May 31, 2026SaveLearn
Semi-empirical Pseudopotential Method for Monolayer Transition Metal DichalcogenidesWe present a semi-empirical pseudopotential method for accurately computing the band structures and bloch states of monolayer transition metal dichalcogenides(TMDCs), including MoS2, MoSe2, WS2, and…Raj Kumar Paudel, Chung-Yuan Ren, Yia-Chung Chang·May 31, 2026SaveLearn
Benchmark Dataset for Catalysis on 2D MXenesMerging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti2CTy MXenes,…Pavlo Melnyk, Anmar Karmush, Mårten Wadenbäck et al.·May 30, 2026SaveLearn
Catalytic precursor dissociation in Hot-Wire CVD and comparing a-Si:H growth under continuous and pulsed silane flow conditionsHot-wire Chemical vapor deposition (HWCVD) of hydrogenated amorphous silicon (a-Si:H) thin films utilizes the dissociation of silane (SiH4) precursor over heated tungsten or tantalum filaments (≥…Swati Goyal, Karam Veer Singh, Rajiv O. Dusane et al.·May 30, 2026SaveLearn
Compressibility and High-Pressure Structure of CaMg2Bi2 and YbMg2Bi2Compounds with the formula AM2X2 in the CaAl2Si2 structure type have garnered increasing interest across various solid-state research domains, such as quantum topological and thermoelectric…Mario Calderón-Cueva, Allison Pease, Cheng Peng et al.·May 30, 2026SaveLearn
Autonomous scanning electrochemical cell microscopy enables rapid exploration of large compositionally complex material spacesAlloying is a central strategy in electrocatalysis, enabling fine-tuning of electronic structure. In particular, compositionally complex solid solutions (CCSS) often called high-entropy alloys are of…Felix Thelen, Moonjoo Kim, Geovane Arruda de Oliveira et al.·May 30, 2026SaveLearn