材料科学
In working conditions, chalcogen vacancies spontaneously occur in two-dimensional transition metal dichalcogenides (TMDCs) monolayers, affecting their optoelectronic and photocatalytic properties. To study how chalcogen vacancies affect…
Among magnetic van der Waals materials, the vanadium trihalide family exhibits unique features. In particular, VI3 contains V atoms of two different types, as two energetically close electronic occupations can coexist in real samples. These…
High-entropy nitrides (HENs) have emerged as a promising class of advanced materials with tunable electronic structures, high stability, and abundant active sites. The incorporation of nitrogen enhances visible-light absorption, promotes…
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it very attractive to model systems containing interfaces or…
We report an experimental investigation of the depth-dependent domain wall formation in L1$_0$-FePd thin films with high perpendicular magnetic anisotropy. Using circular dichroism X-ray resonant magnetic scattering (CD-XRMS) as a function…
Tantalum (Ta) is a promising material for reaching long coherence times in superconducting qubits. A detailed understanding of the underlying structure-property relationship remains elusive though. In the present study, we sputter-deposited…
The time auto-correlation of auxiliary wave functions (TACAW) method enables efficient simulations of ultra-low-loss electron energy loss spectra (EELS) arising from vibrational and magnon excitations. In practical applications to realistic…
For ultrafast magnetization switching devices, critical slowing down in conventional ferromagnets near their Curie temperature constitutes a key challenge that must be overcome. In contrast to this typical behavior, we observe an anomalous…
Short-range order (SRO) governs the mechanical response of multi-principal-element alloys, but designing an alloy for a target property usually means solving two disconnected problems: building a structure matching a desired SRO pattern,…
We introduce a setup for coherent two-dimensional electronic spectroscopy in the pump-probe reflection geometry that is integrated with a confocal back focal plane imaging microscope. The angle-resolved capability is utilized to control…
In a combined experimental and theoretical study, we demonstrate anisotropic polariton transport on the nanoscale in the van der Waals antiferromagnet CrSBr. While effective cavity-polariton formation emerges via the self-hybridization of…
Hydrogen chemisorption on graphitic carbon modifies the carbon orbital hybridization from sp2 to sp3, altering both structural and electronic properties. Understanding not only the lateral extent but also the depth distribution of hydrogen…
Pristine $Ga_{2}O_{2}$ monolayers suffer from poor sensitivity and weak molecular capture, limiting their application in toxic gas detection and environmental detoxification. Here, we employ first-principles density functional theory (DFT)…
Depositing various coatings on surface of engineering components with the aim to improve their performance concerning wear, corrosion, friction and thermal protection is already a standard practice. Depositing metallic NiTi shape memory…
The use of intense terahertz (THz) pulses to manipulate low-energy excitations offers a powerful approach for ultrafast control of electronic and magnetic properties in materials. Theory suggests that circular ionic motions driven by THz…
We investigate the structural, electronic, and optical properties of native point defects in CaO using first-principles density-functional calculations. Oxygen vacancies are favored under O-poor conditions, whereas calcium vacancies…
Machine-learning-accelerated materials discovery has yielded large numbers of computationally stable compounds, yet many remain experimentally unrealized, underscoring a persistent gap between prediction and synthesis. Here, we introduce a…
Density functional theory (DFT) is widely used to model twisted bilayers, but the accuracy of the local stacking energetics underlying such models remains uncertain. Here, we benchmark the local-registry landscape of bilayer InSe using…
With the rapid development of integrated electro-optic and nonlinear optical devices based on lithium niobate (LiNbO$_3$, LN), thermal management is becoming a critical area of focus. However, experimental measurement of thermal transport…
Two-dimensional transition metal dichalcogenides (TMDs) have emerged as promising materials for spin--orbitronics owing to their strong spin--orbit coupling and rich electronic phases. However, their orbital transport properties remain…