Materials Literature
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Point defects in altermagnets can create phases absent in the pristine host by selectively breaking crystal symmetries. Combining symmetry analysis, first-principles calculations, and Hamiltonian modeling, we identify how point impurities modify the altermagnetic phase. Using the pristine d- wave altermagnetic monolay…
We demonstrate that Mn$_3$Sn hosts finite intra-atomic magnetic octupoles (AMOs) $\mathbf{o}$ in addition to the well-established cluster magnetic octupole (CMO) $\mathbf{O}$. In contrast to the cluster-scale CMO, the AMO is a site-localized magnetic multipole associated with the anisotropic intra-atomic spin density.…
The discovery of high critical-temperature $T_{\mathrm{c}}$ superconductivity near 80 K in bilayer nickelates under high pressure has sparked extensive studies. While superconductivity exceeding 40 K was subsequently discovered at ambient pressure in compressively strained films, the relationship between ambient- and…
The anomalous Hall conductivity in magnetic Weyl semimetals scales linearly with the momentum separation between Weyl nodes, establishing a geometric paradigm for three-dimensional Hall responses. Here we discover an analogous phenomenon in the spin Hall effect: a quantized spin Hall conductivity (SHC) in nodal-ring s…
Multiferroicity arising from non-collinear spin textures and strong spin-orbit interactions offers a route to magnetoelectric functionality in the monolayer limit. Although theory predicts that the properties of monolayer multiferroics can be tuned by strain, gating, or proximity effects, experimental demonstrations o…
The exploration of topological fermions and bosons marks a new chapter in condensed matter physics, unveiling rich and unconventional phenomena. Particularly in quantum field theory, exotic quasiparticle excitations such as Dirac and Weyl fermions can serve as direct analogs, and their recent experimental realizations…
The chiral-induced spin selectivity (CISS) effect is generally attributed to spin-selective transport through chiral molecules, while the role of the molecule-electrode interface remains largely unexplored. Here, we show that adsorption of chiral amino acid derived molecules on ferromagnetic Ni thin films generates a…
The electronic bandgap of solids is conventionally viewed as a static property at a given temperature, with only weak and stochastic thermal fluctuations under equilibrium conditions. Here, using ab initio molecular dynamics and first-principles electron-phonon calculations, we reveal a pronounced room-temperature ban…
Scientific discovery often begins where observation and prediction disagree. As computation and machine learning survey chemical space, experiment-simulation mismatches are exposed at scale, while tracing them to physical mechanisms remains expert-led. Here we present eXplainable DFT (XDFT), a self-evolving agent that…
Large twist angles in twisted bilayer graphene are widely expected to be electronically trivial, with negligible interlayer coupling and no electronic reconstruction, in contrast to the rich moiré-driven band reconstruction and correlated physics that emerge at small twist angles. Here, we show that this paradigm brea…
Layered transition metal dichalcogenides are an important platform for two-dimensional materials, where the inevitable intrinsic defects provide new degrees of freedom for tuning their physical properties. Based on first-principles calculations, this work systematically investigates the formation energies, charge stat…
Erbium ions (Er$^{3+}$) in cerium dioxide (CeO$_2$) represent a promising spin-photon interface for quantum communication, but the mechanisms limiting their optical coherence remain poorly understood. Using periodic hybrid density functional theory calculations with finite-size corrections, we identify Ce$^{3+}$ polar…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials, including supercooled liquids and complex fluids. In this paper, we describe AMDA…
Oxygen vacancies are critical for determining the electrochemical performance of fast oxygen ion conductors. The perovskite La 0.5 Sr 0.5 CoO 3 , known for its excellent mixed ionic-electronic conduction, has attracted significant attention due to its favorable vacancy characteristics. In this study, we employ first-p…
Cemented WC–Co carbides are widely used in mining cutting tools due to their high hardness and abrasion resistance. In this study, five industrial carbide grades (G10, B2, B45, B65, and B23G) were investigated under abrasive wear conditions using a corundum-based medium simulating rock-cutting environments. Quantitati…
The edge-localized mode (ELM) frequency ($f_{\mathrm{ELM}}$) was successfully controlled in real time on KSTAR using a proportional-integral (PI) feedback controller, employing a $\mathrm{D}_2$ divertor gas puff as the actuator under tungsten lower-divertor conditions. The controller accurately tracked a two-step targ…
The reaction of the Schiff base ligand N -[(2-hydroxynaphthalen-1-yl)methylidene]alanine, H 2 L , with dichlorodiorganosilicon compounds, Cl 2 Si R 2 , yields silicon complexes L Si R 2 . The crystal structure analyses of ( RS )-dimethyl{ N -[(2-oxidonaphthalen-1-yl)methylidene]alaninato}silicon, C 16 H 17 NO 3 Si, (…
Machine-learning venues now receive an order of magnitude more submissions than a decade ago. This study asks a different question from the usual one about volume: has the amount of VERIFICATION EVIDENCE behind each submission changed, and does any change depend on how expensive verification is in the paper's own subf…
The Selective Catalytic Reduction System (SCR) system uses aqueous NH3 and catalyst for reducing the NOx emission emitted by the Compression Ignition (CI) engine exhaust. Due to stringent emission regulations and growing demand for SCR systems, significant improvements in its urea injection strategy and catalyst activ…
Fotokemijske reakcije v odsotnosti zunanjih (foto)katalizatorjev predstavljajo trajnosten pristop k sintezi kompleksnih molekulskih struktur, ki so pogosto težje dostopne s klasičnimi sinteznimi metodami. V okviru doktorskega dela smo razvili fotoinducirane transformacije pirazolo[1,2-a]pirazolonov, pomembnih biomimet…