材料科学
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
Resolving growth mechanisms and thickness evolution of functional properties is one of the key tasks in materials discovery and optimization involving thin-film materials, traditionally requiring significant experimental budgets. Here we…
Strong quantum fluctuations and unconventional spin dynamics are well established in the spin-1/2 triangular lattice Heisenberg antiferromagnet. However, their survival in the spin-1 case remains an open question. We investigate the spin…
We resolve a phase identification controversy in the Ag-Sn-S material system by unraveling the polymorphic structure of nanocrystals within the argyrodite material family. Argyrodites are a class of superionic materials used in their bulk…
High contact resistance remains a central obstacle to the integration of two-dimensional (2D) semiconductors in electronic devices. Recent advances have demonstrated that contact performance can be dramatically improved through interface…
Within the family of altermagnets, CrSb is a metallic, collinearly ordered material that exhibits particularly strong symmetry-induced spin splitting in its band structure. In this study, we combine electrical magnetotransport measurements…
Lead-free iodide double perovskites are an interesting class of materials since they combine a relatively low toxicity (compared to the lead counterpart) with the small bandgap typical of iodide-based perovskite structures. Their reported…
Halogen intercalation into the layered material tungsten ditelluride (WTe2) provides a unique pathway to tune its structural and electronic properties. In this study, we detail the synthesis and characterization of the new…
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…
A novel effect involving the formation of a stable kink-like torsion deformation in a magnetoactive elastomer (MAE) beam subjected to a uniform magnetic field is theoretically predicted and experimentally confirmed. The phenomenon was…
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio calculations of electronic conductivity in Fe-bearing…
Hexagonal boron nitride (hBN) and graphene are similar in many ways - they are isoelectronic, have the same structure, are chemically inert and show persistence. All of these properties are indicators of a deeper connection that has, thus…
Rapid development of universal machine learning potentials (uMLPs) and expansion of training data sets are reshaping the state of the art in atomistic simulation, highlighting the need for concurrent systematic benchmarking of their…
Flexomagnetism, the coupling of magnetic ordering to strain gradients, provides access to novel symmetry-broken magnetic phases that cannot be accessed via uniform strain. However, flexomagnetism is hard to understand because it is…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…
Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to…
Two-dimensional conjugated metal-organic frameworks hold great promise for applications in chemiresistive sensing, electrocatalysis, and energy storage. Their interfacial interaction with metal electrodes, which has been rarely…
We report on the monolithic, two-step epitaxial growth of site-controlled InGaAs quantum dots via the buried stressor method with local quantum dot density variation. As a result of high fabrication accuracy, we achieve low lateral…
Zinc sulphide (ZnS) is a non-toxic, wide-bandgap II-VI semiconductor with well-established optoelectronic properties. This work presents a systematic, concentration-dependent comparison of PEG and PVP across two scalable aqueous routes,…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…