材料科学
Tracer diffusion experiments and metadynamics (MtD) simulations were used to study the diffusion of Ba cations in the cubic phase of the perovskite oxide BaTiO$_3$. $^{130}$BaTiO$_3$ thin films were used as diffusion sources to introduce…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Perovskite manganites with small A-site ions, as the first and canonical branch of type-II multiferroics, are ideal systems to exhibit magnetism-induced ferroelectricity. Despite their established magnetoelectric phase diagrams under low…
Solid state materials can display varieties of atomic structural orders ranging from crystalline to amorphous, underlying their properties and diverse functionalities. Procrystal has emerged as a new category of solids, featuring a…
We present a rigorous analysis that combines theory, simulation, and experimental measurements to quantify the relationship between strain and bandgap in two dimensional gallium selenide (Ga$_2$Se$_2$). Experimentally, we transfer thin…
Hihg-temperature creep characterization of structural alloys traditionally relies on serial uniaxial tests, which are highly inefficient for exploring the large search space of alloy compositions and for material discovery. Here, we…
Theoretical simulation is helpful for accurate interpretation of experimental X-ray absorption near-edge structure (XANES) spectra that contain rich atomic and electronic structure information of materials. However, current simulation…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
Achieving damage tolerance in composite materials remains a central challenge in materials science. Conventional strategies often rely on filler incorporation or chemical modification, which can limit energy dissipation and constrain…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…
A key bottleneck to solar fuels is the absence of stable and strongly absorbing photoelectrode materials for the oxygen evolution reaction (OER). Modern approaches generally trade off between stable but weakly absorbing materials, such as…
Diamond and diamond color centers have become prime hardware candidates for solid state-based technologies in quantum information and computing, optics, photonics and (bio)sensing. The synthesis of diamond materials with specific…
In crystalline systems, chiral crystals cannot interconvert to their enantiomorph post-synthesis without undergoing melting-recrystallization processes. However, recent work indicates that ultrafast terahertz-polarized light has been shown…
Photon magnon hybrid systems present a promising platform for the development of next generation devices in quantum information processing and quantum sensing technologies. In this study, we investigate the control of photon magnon coupling…
Understanding and controlling the charge density wave (CDW) phase diagram of transition metal dichalcogenides is a long-studied problem in condensed matter physics. However, due to complex involvement of electron and lattice degrees of…
Many factors in perovskite X-ray detectors, such as crystal lattice and carrier dynamics, determine the final device performance (e.g., sensitivity and detection limit). However, the relationship between these factors remains unknown due to…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of…
The family of transition metal dichalcogenides (TMDCs) has been regarded as promising candidates for future electronics, valleytronics, spintronics, and optoelectronics. While most of TMDCs are intrinsic n-type semiconductors due to…