材料科学
As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry…
Halide perovskites have emerged in the last decade as a new important class of semiconductors for a variety of optoelectronic applications. A lot of previous studies were thus devoted to the characterisation of their point defects. Positron…
Although time-reversal and inversion symmetry constrain the angular momentum of each phonon mode to vanish, we show that the vacuum state of crystals with such symmetries can nevertheless exhibit finite angular momentum fluctuations, which…
In this work, we apply the DFT+U approach for a detailed ab initio study of the refined structure of the low-temperature phase of magnetite [M. S. Senn et al., Nature 481, 173 (2012)]. We compare the electronic properties of this structure…
Altermagnets feature unconventional magnetism due to their momentum-dependent spin splitting purely driven by magnetic order, for which a variety of transition-metal-based d-wave altermagnets have been proposed. However, carbon-based…
The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to macroscopic electronic properties. Using high-quality…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
This study reports on advancements in operando characterization of volume changes in lithium-ion battery (LIB) electrode materials during electrochemical cycling. Volume changes are crucial for LIB operation because they are related to the…
Metal-organic frameworks (MOFs) are a major target of machine-learning-based property prediction, yet most models assume that a single framework representation maps to a single property value. This assumption becomes problematic for…
True random number generators (TRNGs) underpin modern cryptography, yet existing implementations face fundamental trade-offs between speed, scalability, and entropy quality. Here, we demonstrate that stochastic switching in the bistable…
The insulator-to-metal transition (IMT) in strongly correlated materials, such as vanadium dioxide (VO2), offers a transformative platform for next-generation adaptive electronics and neuromorphic computing. However, harnessing this…
Nanofluidic memristive devices work with nanoscale pores and ions dissolved in water, which harness the ionic memory effect aiming to store and process information. These devices share the same charge carriers as biological systems and…
Naturally produced stingless bee hive (NP-SBH) is an intricately produced material by the combination of waxes, resin and other biological materials that offers protection and structural stability to the bee colony. This study explores a…
Magnetocaloric materials are typically limited by a trade-off between magnetic entropy and field responsiveness. Here we show that magnetic polarons provide an intermediate regime that mitigates this constraint and enables an exceptional…
Magnetic topological insulators and their heterostructures provide great opportunities in coupling band topology with nontrivial spin configuration for enhanced spintronic device performance as well as designing totally new magnetoelectric…
Axis-Dependent Conduction Polarity (ADCP) refers to the phenomenon in which electrical transport within a single material is p-type along one crystallographic direction and n-type along the perpendicular direction. This behavior enables a…
Modelling fracture behavior of the shape memory alloy (SMA) that interacts with martensitic transformation and the associated elastocaloric effect (eCE) still remains challenging. Herein, a thermo-mechanically coupled phase-filed fracture…
We investigate the spin dynamics of the non-collinear kagome triangular anti-ferromagnet Mn$_3$Rh using linear response time-dependent density functional theory. To this end, we present a novel first principles computational scheme for the…
A novel implementation of the linear response time-dependent density functional theory addressing spin excitations in non-collinear magnets based on the Korringa-Kohn-Rostoker Green's function method is presented. Following the exposition…
The surface sensitivity and probe depth in the x-ray regime of diamond for second harmonic generation (SHG) was investigated both analytically and computationally with velocity gauge real-time time-dependent density functional theory…