材料科学
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
MoS$_2$ field-effect transistors (FETs) with high-\textit{k} oxides currently lag behind silicon standards in bias and temperature stability due to ubiquitous border oxide traps that cause clockwise (CW) hysteresis in gate transfer…
Low-energy antiferromagnetic phase transitions offer an appealing platform for low-power spintronic functionalities, yet their direct electrical access in insulating antiferromagnets remains challenging, particularly in the low-field regime…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Lead-free perovskites have emerged as environmentally benign alternatives to lead-halide counterparts for optoelectronics. Among them, the double perovskite Cs2AgInCl6 family exhibits remarkable white-light emission with proper composition…
We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…
The photovoltaic solar cell is a mature technology, with silicon-based technologies deployed at scale, yet current technologies are limited by the Shockley-Queisser thermodynamic limit, known since the early 1960s. The single-junction…
Barium titanate (BaTiO3) ceramics with a different content of carbon were synthesized by spark-plasma sintering (SPS) at the temperature of 1100 C in vacuum under pressure. The concentration and distribution of carbon impurity inside the…
Freestanding thin films, a class of low-dimensional materials capable of maintaining structural integrity without substrates, have emerged as a forefront research focus. Their unique advantages-circumventing substrate clamping, liberating…
The ability to tune electronic structure in twisted stacks of two-dimensional (2D) materials has motivated the exploration of similar moir\'e physics with twisted oxide membranes. Due to the intrinsic three-dimensional nature of bonding in…
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…
We investigate the interaction between interlayer excitons and ferroelectric domains in hBN-encapsulated 3R-MoS$_2$/MoSe$_2$ heterostructures, combining photoluminescence experiments with density functional theory and many-body Green's…
Polycrystalline materials have a viscoelastic rheology where the strains produced by stresses depend on the timescale of deformation. Energy can be stored elastically within grain interiors and dissipated by a variety of different…
The nature of stacking faults - whether intrinsic or extrinsic - plays a pivotal role in defect-mediated processes in crystalline materials. Yet, current electron microscopy techniques for their reliable analysis remain limited to either…
Recently, unconventional spin-orbit torques (SOTs) with tunable spin generation open new pathways for designing novel magnetization control for cutting-edge spintronics innovations. A leading research thrust is to develop field-free…
Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic…
A thorough spectroscopic characterisation of two samples of highly hydrogenated monolayer graphene transferred on nickel grids is herein reported. With X ray photoemission spectroscopy on the C 1s core-level, a 100$\%$ $sp^3$ distortion was…
VN precipitates used to strengthen ARAFM steels for fusion applications dissolve under high Fe ion irradiation (100 dpa at 10^-3 dpa s^-1, 600 C). This study examined point defects and solute substitutions using atom probe tomography,…
Understanding the mechanical properties of metals at extreme conditions is essential for the advancement of miniaturized technologies. As dimensions decrease, materials will experience higher strain rates at the same applied velocities.…
Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, \FNO has attracted special attention because of its pronounced dielectric…