Materials Science
The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the common fabrication method for MHPs, produces polycrystalline…
In theory, there exist two extreme forms of substances: pure form and single-molecule mixture form. Single-molecule mixture form contains a mixture of molecules that have molecularly different structures. This elusive form has not yet been…
The mechanical scaling laws of dealloyed nanoporous metals depart from classical Gibson-Ashby predictions for open-cell foams due to a decreased connectivity in their solid network. However, these scaling relations have been established…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Ni-doped Cd1-xMnxS (x=0.4) thin films were prepared via a cost-effective chemical bath deposition (CBD) method to investigate their suitability for optoelectronic applications. Incorporation of a secondary transition metal such as Ni is…
Elastic wave dispersion is studied in an octet truss lattice and compared with a designed rib lattice known to exhibit strong Cosserat elastic effects. Dispersion entails variation of wave speed with frequency. The phenomenon is…
The magnetic excitation spectrum of itinerant magnets exhibits rich and complex spectral features that often complicate interpretation of the underlying physics. For perturbations in the long wavelength limit, one obtains a well defined…
We present molecular dynamics simulations of shallow Al implantation in 4H-SiC to clarify how implantation temperature and dose control defect evolution and dopant activation during early annealing. Using the Gao-Weber potential together…
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and ionic conductivity in oxide ceramics.…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
Tantalum is a promising platform for superconducting quantum circuits, yet coherence times remain limited by dielectric losses from interfacial two-level systems (TLS), exacerbated by native oxide regrowth. Here, we implement molecular…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
The electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scattering times resulting from all relevant phonon interactions…
We measure the colossal permittivity in single crystal Fe$_2$TiO$_5$ using broadband spectroscopy in the frequency range 20 Hz - 1 MHz. The relaxation response is analyzed using a Debye-like model with Arrhenius activation in two different…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Two-dimensional ferromagnets with strong perpendicular magnetic anisotropy exhibit magnetic order down to the monolayer thickness, beneficial for energy-efficient spintronic devices. In this work, molecular beam epitaxy has been employed to…
Accessing metastable structural states in high-entropy alloys offers a promising route to tailor material properties, yet the use of high pressure to engineer such states remains underexplored. Here, we report the pressure-driven synthesis…
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \ce{CsPb(I_{x}Br_{1-x})_{3}} and…
Laser-generated surface acoustic waves (SAW) facilitate efficient information processing in modern spintronics and magnonics. The ability to tune the SAW parameters such as amplitude is crucial to achieve acoustic control over magnonic…
We demonstrate a nondestructive, high-throughput method for observing dislocations in GaN (0001) using phase-contrast microscopy (PCM). The PCM images (359x300 $\mu$m$^2$) analyzed in this study were acquired with an exposure time of 3 ms…