Multiscale Quasiparticle Electronic Structure and Excitonic Properties of CdSe NanoclustersQuantum confinement in stoichiometric CdnSen nanoclusters dramatically attenuates electronic screening, driving a delicate, size-dependent competition between quasiparticle…Surender Kumar, Martin Thümmler, Alexander Croy et al.·Aug 24, 2026SaveLearn
Probing the transport properties of Cantor-Wu alloys by means of femtosecond and nanosecond laser ablationSingle-pulse laser ablation thresholds of selected equiatomic Cantor-Wu alloys - FeNi, CoNi, CrFeNi, CrCoNi, and CrMnFeCoNi - are measured for femtosecond and nanosecond pulse durations and…David Redka, Maximilian Spellauge, Rosemary Babu et al.·Aug 24, 2026SaveLearn
Z1 oscillations and charge state in electronic stopping power from first principlesThe energy transfer rate from a projectile nucleus to the electrons of the matter it traverses depends on the charge of that projectile, Q= e Z1. At low projectile velocities the friction coefficient…Noor Ul Ain, Emilio Artacho·Aug 24, 2026SaveLearn
X-ray driven displacive excitation of coherent phononsModulating electron-phonon coupling offers a route to control structural displacements and tune material functionality. Valence-to-conduction band transitions, however, provide limited leverage over…Oleg Dogadov, Remi Claude, Christoph Emeis et al.·Aug 24, 2026SaveLearn
Displacement-field-driven reconstruction of low energy transport in few-layer PtSe2In layered semiconductors, a perpendicular displacement field generates an interlayer potential difference that competes with interlayer hybridization, modifying both the band gap and the…Xiao Liu, Yaroslav Zhumagulov, Yuang Jie et al.·Aug 24, 2026SaveLearn
Discovery of New Zintl Films and Nanowires Grown by Topotaxy Conversion of III-V SemiconductorsZintl phases draw broad interest for their diverse structural, magnetic, thermoelectric, topological and optical properties. Recently, Zintl Eu3In2As4 and Eu5In2As6 nanowires with…Man Suk Song, Lothar Houben, Jean Souza et al.·Aug 24, 2026SaveLearn
Composition- and Ordering-Dependent Evolution of Simulated Kikuchi Patterns of Au-Ni AlloysUnderstanding how Kikuchi patterns behave with subtle material variations is essential for developing machine learning (ML) based indexing methods for structurally and chemically complex cases, such…Camila A. Teixeira, Lukas Berners, Sandra Korte-Kerzel et al.·Aug 24, 2026SaveLearn
Observation of current-induced orbital quadrupole accumulationSpintronics and orbitronics rely on current-induced accumulations of magnetic dipoles: spin and orbital angular momentum. However, electronic orbitals inherently carry multipoles beyond the dipole,…Geun-Hee Lee, Yubin Ji, Yongho Park et al.·Aug 24, 2026SaveLearn
Extreme mixing enables broadband high-temperature electromagnetic absorption in high-entropy perovskitesDeveloping oxide absorbers with broadband high-temperature electromagnetic absorption performance has long been desirable in the electromagnetic absorption field, yet their absorption performance has…Ziyu Feng, Fangchao Gu, Lei Zhuang et al.·Aug 24, 2026SaveLearn
A Topological Magnonic Black-White Hole CrystalThe low-energy dynamics of antiferromagnetic spin waves map onto a massive Klein-Gordon scalar field, providing a solid-state platform for analogue-horizon physics. We show that an inhomogeneous spin…D. Galvez-Poblete, R. M. Otxoa, A. S. Nunez et al.·Aug 24, 2026SaveLearn
Mechanistic Phase-Field Modelling of Woven-Domain Formation in Ferroelectric MaterialA recent experimental study reports the spontaneous formation of a three-dimensional woven ferroelectric domain fabric in bulk KTN:Li during sufficiently slow cooling through the ferroelectric…P G Kubendran Amos·Aug 24, 2026SaveLearn
A Novel Decoupling Method for Investigating Distinct Domain Evolution in Ferroelectric FilmConventional polarization characterization techniques provide only the averaged response of ferroelectric films, limiting the investigation of domain-dependent reliability mechanisms in HfO2-based…Keying Sun, Jiajun Qiu, Hao Li et al.·Aug 24, 2026SaveLearn
Chiral Phonons and Giant Anisotropic Photoresponse in Quasi-1D van der Waals Semiconductor ZrSnS3Low-dimensional van der Waals semiconductors with reduced symmetry provide a unique platform for exploring anisotropic physical properties. The quasi-one-dimensional family MXQ3 (M = Hf, Zr; X =…Zahir Muhammad, Shashi B. Mishra, Gayatri et al.·Aug 24, 2026SaveLearn
High-throughput identification of ferromagnetic Kagome candidates in the AT6X4 and AT6X5 familiesWe present a systematic high-throughput density-functional theory study of the thermodynamic stability, collinear magnetic ground states, and electronic structures of layered kagome compounds in the…Shiya Chen, Vladimir Antropov, Yang Sun·Aug 24, 2026SaveLearn
A test drive for exchange-correlation functionals on noncollinear magnets: Mn3Ir, Mn3Ge, NiS2, and YMnO3A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested. Spin-current…Marie-Therese Huebsch, Martijn Marsman, Jacques K. Desmarais et al.·Aug 23, 2026SaveLearn
Flexo-Strain Engineering of Phonons and Ferrons in Thin Films of Van der Waals FerrielectricsThe influence of the flexoelectric coupling on the fluctuations of electric polarization and elastic strains can lead to the principal changes of the dispersion law of soft optical and acoustic…Anna N. Morozovska, Eugene A. Eliseev, Yujie Zhu et al.·Aug 23, 2026SaveLearn
Diagnosing and narrowing the simulation-to-real gap in powder X-ray diffraction with a wet-dry agentic loopPowder X-ray diffraction (PXRD) is the routine probe of crystalline matter, yet its analysis is the rate-limiting step as laboratories automate acquisition. Deep-learning analyzers excel on simulated…Shaoguang Wang, Weiyu Guo, Ben Fei et al.·Aug 23, 2026SaveLearn
Machine-learning-guided molecular dynamics simulations of point defect evolution in beta-Ga2O3 during ion implantation and annealingIn beta-gallium oxide (beta-Ga2O3), Ga-ion implantation and annealing induce abundant point defects. To overcome conventional Wigner-Seitz (WS) defect analysis limitations, a defect identification…Huawen Li, Mengzhi Yan, Zongwei Xu et al.·Aug 23, 2026SaveLearn
Oxygen stoichiometry directs rutile-anatase phase selection through kinetic control of nucleationSynthesis of a target polymorph remains more empirical than predictive because crystallization often selects the most accessible nucleation pathway rather than the thermodynamically most stable…Han Uk Lee, Hyeon Woo Kim, Ji Min Kim et al.·Aug 23, 2026SaveLearn
Unified Bonding Entropy Model for Kekulé Graphene NanoflakesThe open-shell character of Kekulé graphene nanoflakes (GNFs) is conventionally rationalized by the gain of Clar aromatic π-sextets upon electron unpairing. While this rule successfully explains…Chang-Chun He, Yu-Jun Zhao, Xiao-Bao Yang·Aug 23, 2026SaveLearn
Insight into the molecular dynamics of barocaloric molecular crystals using quasi-elastic neutron scatteringBarocaloric (BC) molecular crystals exhibit order-disorder phase transitions that o9er a promising basis for solid-state heating and cooling. However, rational design of these next-generation…Frederic Rendell-Bhatti, David Boldrin, Markus Appel et al.·Aug 22, 2026SaveLearn
Cross-Temperature Defect Identification in Atomistic Simulations via Multi-Level Domain AlignmentIdentifying atomic defects at elevated temperature is difficult because thermal fluctuations blur the local symmetry that both geometric heuristics and supervised classifiers rely on: trustworthy…Yating Fang, Jungmin Kim, Qian Qian Zhao et al.·Aug 22, 2026SaveLearn
Impact of interstitial carbon on local lattice distortions in CoCrFeMnNi high-entropy alloysHere, we explore component-dependent local lattice distortions in polycrystalline, equiatomic, face-centered cubic CrMnFeCoNi high-entropy alloys and their modifications induced by dilute…Alevtina Smekhova, Alexei Kuzmin, G. Mohan Muralikrishna et al.·Aug 22, 2026SaveLearn
Nudged Elastic Band Method in the CRYSTAL code. Theory and ApplicationsThe nudged elastic band (NEB) method is a widely used algorithm for determining minimum energy paths and transition states in chemical reactions and phase transitions. In this work, we present the…Andreha Gelli, Silvia Casassa, Albert Rimola et al.·Aug 22, 2026SaveLearn
Dynamic Magnetic Pair-Density Function of a One-Dimensional FerromagnetThe dynamic magnetic pair-density function (DymPDF) D M(r, E) is derived by extending the static magnetic pair distribution function (mPDF) to finite energy transfer. The analytical DymPDF of…Shin-ichi Shamoto·Aug 22, 2026SaveLearn