材料科学
Generative AI and high-throughput DFT pipelines propose millions of inorganic crystal structures, but lack a calibrated reference frame against experimentally realized chemistry. Here we embed 167,500 Inorganic Crystal Structure Database…
W\"achtersh\"auser's theory proposes iron-sulfur minerals as key platforms for molecular synthesis and supramolecular organization in prebiotic environments. However, defects have been traditionally considered at the center of such…
A lack of spontaneous internal polarization makes cubic GaN (c-GaN) a well-suited material for emerging micro-LED-based short-range communication, where c-GaN promises increased speed over conventional hexagonal GaN (h-GaN). Although c-GaN…
Structure and chemical composition of non-stoichiometric $\mathrm{(N \times H)}$-polytypes, $\mathrm{N} \in \{3,\,4,\,5,\,6,\,7\}$, belonging to the family of La2WO6-related tungstates, are presented and the basic rules behind their…
State-of-the-art artificial intelligence (AI) and Machine-Learning (ML) tools have not yet enabled rapid design of next-generation materials. Detailed physical understanding of how material properties affect device performance is required…
The prediction of crystal structures is a key challenge in chemistry and materials science, but evolutionary crystal structure prediction (CSP) remains computationally expensive because it relies on repeated \textit{ab initio} relaxations…
Scanning transmission electron microscopy (STEM) is a cornerstone of our understanding of oxide interfaces and superlattices. No other technique provides the same level of insight into structure, chemistry, composition, and dynamics across…
We introduce a real-space, linear-scaling Bethe-Salpeter framework that enables excitonic spectroscopy in large and possibly disordered boron-nitride-derived systems. Thanks to the use of a sublattice-resolved perturbative decoupling that…
We perform density functional theory (DFT) calculations to investigate five-metal high-entropy borides (HEBs) in the hexagonal AlB$_2$ structure, considering all 126 possible elemental combinations among the nine group 4-6 transition metals…
Herein it is shown spontaneous symmetry breaking in supramolecular aggregates of D4h-symmetric zinc phthalocyanine (ZnPc). Ab initio density functional theory calculations at the M06/DGDZVP level reveal that intermolecular interactions…
Graphene auto-kirigami describes the thermodynamically self-driven tearing, sliding and folding of graphene sheets to form micrometre-scale, folded ribbons. However, this process typically requires specialised multi-axial nanoindentation…
Defect engineering in monolayer MoS$_2$ is a promising route to tune field-effect transistors (FETs), but the electronic response of defects in processed devices can be masked by contacts, substrate effects, adsorbates, and chemical…
Ultrafast demagnetization dynamics are often phenomenologically classified into type-I and type-II responses according to their temporal evolution following femtosecond laser excitation. However, finite experimental temporal resolution and…
This study systematically investigated the influence of boron incorporation in Cu-O thin films and the effect of oxygen partial pressure ($p_{\rm ox}$) on the phase evolution, chemical bonding, and electrical characteristics of the prepared…
Low frequency (0.05 - 40 Hz) dynamic elastic measurements and resonant ultrasound spectroscopy measurements (100-600 kHz) of RbSCN have been performed in the temperature region of the order-disorder improper ferroelastic phase transition at…
A compact structure model for the icosahedral phase Cd5.7Yb is presented. The model is based on a higher-dimensional description and a cut-and-projection procedure to generate the atom distribution in three-dimensional physical space. It…
Controlling material excitations offers access to novel fundamental and technological properties. The paradigm of Floquet engineering, the manipulation of the electronic structure using a coherent and time-periodic driving source, has…
We study the probability of the emergence of ultra-complex conductivity diagrams in conductors that satisfy the tight-binding approximation and have the simple or body-centered cubic lattice. The presence of ultra-complex conductivity…
BNT based solid solutions are promising parent materials for lead free dielectric capacitors, thanks to their high recoverable energy densities and breakdown strengths. However, the ambient temperature symmetry and high temperature phase…
The coupling between magnetic and electronic degrees of freedom gives rise to a variety of intriguing transport phenomena. Among them, the topological Hall effect, originating from the real-space Berry phase associated with nontrivial…