材料科学
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
Iron ilmenene is a new two-dimensional material that has recently been exfoliated from the naturally-occurring iron titanate found in ilmenite ore, a material that is abundant on earth surface. In this work, we theoretically investigate the…
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…
We report a comparative high-pressure study of two fluorite-type rare-earth oxides with increasing configurational entropy, (CePr)O$_{2-{\delta}}$ and (CePrLa)O$_{2-{\delta}}$. Synchrotron-based powder X-ray diffraction and Raman…
Two-dimensional (2D) hybrid organic--inorganic perovskites (HOIPs) are promising candidates for next-generation optoelectronic and spintronic applications. This work systematically investigates the relationship between structural…
The integration of sonocatalysis with photocatalysis offers a powerful strategy for advanced wastewater treatment by overcoming rapid charge carrier recombination in conventional photocatalytic systems. Although these processes are often…
In the non-relativistic limit, helimagnetic order is always associated with odd-parity magnetism. That is, for single-particle states the expectation value of the electronic spin is odd in crystal momentum, which implies direct control of…
Ferroelectrics are polar materials whose polarization can be switched by applying electric fields; they offer unique opportunities to develop performant photostrictive materials, i.e., materials that can deform under visible light…
Gas hydrates are of great relevance to both the oil industry and the environment. Understanding how these solid structures nucleate from aqueous solutions is essential to controlling their formation. Experimental studies have often…
High-entropy perovskites (HEPs) offer a unique platform for exploring magnetic phenomena arising from extreme B-site chemical disorder. In Sm(M7)O$_3$, where there are 7 cations in equal amounts at the B-site; M = Ti, Cr, Mn, Fe, Co, Ni,…
Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce…
Interpretable AI can reveal physical principles governing intricate materials properties by uncovering explicit relationships between physical parameters and target properties. The sure-independence screening and sparsifying operator…
The electrocatalytic activity of oxophilic Ag nanoparticles, combined with small amounts of Pd and Au, was investigated for ethanol oxidation reactions (EOR) and glycerol oxidation reactions (GOR) in alkaline media. The EOR and GOR results…
Understanding the dynamics of current-driven skyrmion is essential for their practical applications. In this study, we apply an AC current pulse (a) in x-- direction, and (b) in both x-- and y-- directions through the free layer of a Co/Pt…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
Autonomous electrolyte discovery demands a computational engine that satisfies a critical trilemma: it must be fast enough for high-throughput screening, accurate enough for quantitative property prediction, and calibratable enough for…
Radioluminescent nanostructures provide a pathway to the fabrication of next-generation scintillators with tunability in composition, size, and morphology, and spectral and temporal properties, as well as scalable processing. Here we create…
The advancement of antiferromagnetic spintronics depends on quantum materials with target symmetry-dictated functionalities, however, their systematic discovery is hindered by the immense configurational complexity of the available material…
Altermagnetism has recently emerged as a distinct class of collinear antiferromagnets that break time-reversal symmetry, exhibiting a host of novel properties. Applied strain has attracted particular attention as a key tuning parameter for…
Advanced doping strategies enable oxide ceramic functionalities by tailoring bulk defect chemistry and space-charge-layer (SCL) behavior at interfaces. Charge transition levels (CTLs), defined as the Fermi level at which a defect changes…