Data-driven discovery and rapid, direct synthesis of MXenesMXenes, two-dimensional transition-metal carbides and nitrides, are typically obtained from MAX phases, yet historical reports suggest a broader, largely unexplored chemical space. Here we combine…Ali Saffar Shamshirgar, Guilherme Ribeiro Portugal, Soheil Ershadrad et al.·Aug 17, 2026SaveLearn
Strain control of mid-IR spectroscopic nonlinear photocurrents in PtSe2Semi-metallic noble-metal dichalcogenides are promising materials for infrared optoelectronics, yet the origin and tunability of their nonlinear optical responses remain poorly understood. Here, we…M. Gerlei, G. J. de Coster, J. Papp et al.·Aug 17, 2026SaveLearn
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy TechnologiesPnictogen chalcohalide (MChX; M=Bi,Sb; Ch=S,Se; X=I,Br) solid solutions combine earth-abundant constituents, tunable band gaps (1.2-2.1 eV), and strong optical absorption, making them attractive…Cibrán López, David Rovira, Edgardo Saucedo et al.·Aug 17, 2026SaveLearn
Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker FunctionalisationIn the search for promising material candidates for hydrogen storage, we investigate from first principles derivatives of metal organic framework 5 (MOF-5), including isoelectronic substitution of…Joshua Edzards, Holger-Dietrich Sassnick, Caterina Cocchi·Aug 17, 2026SaveLearn
Mechanical-microstructural correlation on SPS-fabricated NiTi alloyMechanical properties and dynamical mechanical analysis were performed on compact Spark Plasma Sinter samples. It has been observed that the sample with less porosity reflects the behavior of…Tadeáš Těhan, Jaromír Kopeček, Elizaveta Iaparova et al.·Aug 17, 2026SaveLearn
Insights into the Structural and Orientational Ordering of 2D Metal Halide PerovskitesMetal halide perovskite nanoplatelets combine quantum confinement with structural anisotropy, yet how thickness and processing govern their internal crystal lattice versus collective organization…Mustafa Mahmoud Aboulsaad, German Alvarez Carrero, Trupthi Devaiah Chonamada et al.·Aug 17, 2026SaveLearn
Tuning electronic properties and Schottky contact in graphene-based van der Waals heterostructures by electric gating and interlayer couplingVan der Waals heterostructures (vdW HTSs) incorporating graphene (GE) have been an active area of research, both theoretical and experimental, due to their potential to yield devices with a wide…Poonam Sharma, Archana Sharma, Alok Shukla·Aug 17, 2026SaveLearn
Optical Response Beyond Magnetic SymmetriesThe optical response of magnetic materials is conventionally classified through magnetic space groups (MSGs), where spin and lattice are locked by the relativistic spin-orbit interaction. However,…Javier Sivianes, Enrique Boquete-Someso, Daniel Hernangómez-Pérez et al.·Aug 17, 2026SaveLearn
Effect of Magnetic Vacancies on the Spontaneous Spin-Reorientation Transition in HoFe1-xAlxO3 Single CrystalsIn this work, we report the first growth of single crystals of the substitution series HoFe1-xAlxO3 with aluminium concentrations up to x=0.2 and investigate the evolution of their…S. A. Skorobogatov, V. A. Babkina, M. S. Pavlovskii et al.·Aug 17, 2026SaveLearn
Dimensionality Mismatch Enables Decoupled Heat and Charge TransportDecoupling heat and charge transport is a key challenge in thermoelectrics. Here, we identify a route to spatially separate phonon and carrier transport in quasi-one-dimensional materials through…Luman Shang, Shuming Zeng, Chenhan Liu et al.·Aug 17, 2026SaveLearn
Bond Disproportionation, Ligand Holes, and Persistent Spin Textures in Ag2BiO3The origin of the proposed bond disproportionated insulating state of the non-centrosymmetric (Pnn2) phase of Ag2BiO3 is explored using first principles electronic structure calculations.…Atanu Paul, Subhadeep Bandyopadhay, Anupam Mondal et al.·Aug 17, 2026SaveLearn
Toward the Ultimate Limit: Elemental Metals in One DimensionLow-dimensional materials exhibit extraordinary properties that make them promising candidates for advanced technologies. Although they have been investigated extensively, most of the research has…Mohammad Bagheri, Kameyab Raza Abidi, Sushree Sarita Sahoo et al.·Aug 17, 2026SaveLearn
Efficient nonequilibrium electron dynamics from first-principles: leveraging Koopmans spectral functionals and Wannier localizationWe present an efficient first-principles approach for simulating the nonequilibrium electron dynamics in extended systems beyond the linear regime. The method combines Koopmans-compliant functionals,…Giovanni Cistaro, Miguel Sá, Davide Sangalli et al.·Aug 17, 2026SaveLearn
Spin-pump-induced spin transport demonstration in a photoconductive PTCDA molecular thin film with a transparent spin current detectorWe demonstrate spin-pump-induced spin transport in a photoconductive PTCDA (3,4,9,10-perylene-teracarboxylic dianhydride) molecular thin film with a transparent ITO (In2O3 + SnO2) film as a spin…Yuri Matsukawa, Eiji Shikoh·Aug 17, 2026SaveLearn
First-Principles Prediction of Phonon-Mediated Infrared Optical Properties of WO3 PolymorphsMany crystals exhibit polymorphism, undergoing atomic rearrangements that result in unit cells belonging to different symmetry groups. These structural changes directly affect lattice vibration modes…Sreerag Sundaram, Karthik Sasihithlu·Aug 17, 2026SaveLearn
Beyond Local Berry Geometry: A First-Principles Finite-Momentum Theory of Electronic PositionElectronic position controls how a crystal polarizes and responds to an external field. In crystals, it is usually described through local changes of electronic states in momentum space. This Berry…M. S. Si, Y. Q. Li, G. P. Zhang·Aug 17, 2026SaveLearn
Synthesizing like a chemist: an iterative, feedback-driven loop for materials discoveryMost computationally predicted materials are never synthesized because conventional synthesis optimization is slow, expertise-dependent, and iterative. Here we present a closed-loop framework that…Fang Sheng, Steven B. Torrisi, Amanda Volk et al.·Aug 16, 2026SaveLearn
Crystal-structure design by agentic AI in a language of motifsData-driven materials discovery interpolates more reliably than it extrapolates and seldom reaches new structure types. We present MatEvolve, an agentic-AI framework designing crystals, proposing…Dinh-Khiet Le, Minh-Quyet Ha, Hong-Phuc Vu-Dinh et al.·Aug 16, 2026SaveLearn
Rare-earth chalcogenide perovskites: A promising class of materials for optoelectronic applicationsRare-earth chalcogenide perovskites have attracted significant attention for optoelectronic applications due to their nontoxic composition, robust phase stability, and excellent optoelectronic…Surajit Adhikari, Priya Johari·Aug 16, 2026SaveLearn
Strain-stabilized altermagnetism and conductivity anisotropy in FeSb2We show that FeSb2 experiences a transition from a conventional antiferromagnet to an altermagnet when tensile strain is applied. In the altermagnetic phase, the lifted Kramers degeneracy results in…Masoumeh Davoudiniya, Alyssa M. Kennedy, Amy Y. Liu et al.·Aug 16, 2026SaveLearn
ALKEMIE Agent: an autonomous platform for computational materials designDespite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented and heavily manual,…Hongfu Huang, Yuzhe Li, Ao Xu et al.·Aug 16, 2026SaveLearn
Design of altermagnetism in oxide superlattices exploiting interface effects and quantum confinementThe discovery of altermagnetism has initiated intensive research and opened new avenues for spin- tronic and transport applications. While current efforts are mostly focused on bulk materials which…Subhadeep Bandyopadhyay, Rossitza Pentcheva·Aug 16, 2026SaveLearn
Uncovering the deformation mechanism of glasses during indentation through high-resolution X-ray scatteringIndentation experiments can be used to mimic real-life damage events of glasses that lead to surface flaws and thus lower practical strength. Conventional indentation studies often focus on the…M. Faizal Ussama Jalaludeen, Søren S. Sørensen, Johan F. S. Christensen et al.·Aug 16, 2026SaveLearn
Graph neural network prediction of temperature-dependent hydrogen diffusion and thermal conductivity tensors of tungsten containing helium bubbles and grain boundariesHelium bubbles and grain boundaries in tungsten plasma-facing components alter hydrogen-isotope transport and thermal conduction by orders of magnitude, yet evaluating these transport properties for…S. Saito, M. I. Kobayashi, T. Kasahara·Aug 16, 2026SaveLearn
Intrinsic Wannier Functions for Hamiltonian downfoldingDownfolding ab initio material band structure into a low-energy subspace spanned by orbitals of specified atomic character, a procedure known as Wannier downfolding, is a common task in the…Shuoxue Li, Garnet Kin-Lic Chan·Aug 16, 2026SaveLearn