材料科学
Point defects such as interstitial atoms are known to be attracted to screw dislocations. Understanding these interaction mechanisms is key to predicting the plasticity of real materials. Using a new machine learning interatomic potential…
Tin perovskites are the most promising environmentally friendly alternative to lead perovskites. Among tin perovskites, FASnI3 (CH4N2SnI3) shows optimum band gap, and easy processability. However, the performance of FASnI3 based solar cells…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
The shock-to-detonation transition in energetic materials is governed by coupled processes spanning Angstroms to millimeters and femtoseconds to microseconds, where traditional multiscale models fail due to the lack of scale separation. We…
The ability to build atomically precise structures on surfaces with complete control over both atomic placement and chemical bonding remains a central challenge in nanoscale fabrication. Here, we demonstrate simultaneous spatial and…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Altermagnetism is a compensated magnetic phase characterized by zero net magnetization and exchange-driven spin splitting. However, identifying altermagnets among collinear antiferromagnets usually requires full magnetic-space-group or…
The observation of anomalously large polarization rotations in pump-probe experiments with circularly polarized light has recently challenged the conventional understanding of the inverse Faraday effect. The striking magnitude of these…
A thorough understanding of the temperature dependence of semiconductor band gaps is essential for optimizing optoelectronic devices. In this respect, the origin of the pronounced temperature-induced gap bowing observed in low-temperature…
We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered $180^\circ$ domain walls in tetragonal PbTiO$_{3}$. The Hubbard parameter for Ti $3d$ states is determined using…
Fast-responding trap states introduced by NO-annealing are suspected to limit the channel mobility of 4H-SiC MOSFETs, yet their microscopic characterization remains challenging because conventional electrical methods are spatially averaged…
Weexperimentally study the temperature dependence of the magnon-phonon coupling in a yttrium iron garnet (YIG)/gadolinium gallium garnet (GGG) heterostructure. More specifically, we use broadband ferromagnetic resonance to investigate the…
Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…
Hybridization of highly itinerant Dirac electrons with localized flat-band states is predicted to yield emergent phenomena such as exotic heavy-fermion behaviour. Epitaxial graphene on two-dimensional adsorbate structures on SiC(0001),…
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the Cr--Hf--Nb system. Both formation enthalpies and…
Continuum-buried defect states in semiconductors are generally expected to be optically inactive due to their strong coupling to continuum bands. Here, we show that such defects can instead host radiative electronic bound states in the…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
Understanding coherent optical responses of topological surface states (TSSs) requires disentangling excitation pathways from the electronic band structure. Here, using angle-resolved two-photon photoemission spectroscopy, we identify two…