材料科学
We demonstrate a thermally-activated epitaxy window for the growth of NbO at temperatures exceeding 1000 $^o$C. NbO films grown in this mode display superior structural and transport properties, which are reproducible across a window of…
We report the magnetic and magnetotransport properties of the layered CaAl$_2$Si$_2$-type diluted magnetic semiconductor (Ba$_{1-x}$K$_x$)(Cd$_{1-y}$Mn$_y$)$_2$As$_2$ over a broad Mn (spin) substitution range of $0.05 \le y \le 0.5$. K…
The dynamic strength of concrete under complex loading conditions is a key consideration in the design and maintenance of infrastructures. To assess this mechanical property, Split Hopkinson Pressure Bar (SHPB) tests are typically adopted…
Altermagnets -- newly identified collinear antiferromagnets -- carry zero net moment with non-relativistic, spin-polarized bands, distilling the best of ferromagnets and antiferromagnets into a single spintronic platform. Shrunking to the…
We present a comprehensive first-principles investigation of the electronic structure and excited-state carrier dynamics in the carbide antiperovskites Ca$_6$CSe$_4$ and Sr$_6$CSe$_4$. Using many-body perturbation theory ($G_0W_0$/BSE), we…
Time-resolved multi-terahertz (THz) spectroscopy is used to observe pump fluence-dependent dynamics in the optical conductivity of photoexcited tin selenide (SnSe) over an ultrabroadband spectral range of 0.5 - 11 THz at fluences from 0.1 -…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…
We examine the influence of the relativistic effects within the linear augmented plane wave method (LAPW) for solids and propose a few alternative ways to accurately take them into account: (1) we introduce new radial dependencies for LAPW…
The properties of spin fluctuations in antiferromagnets are largely unexplored, in particular at ultrafast timescales. Here, we employ femtosecond noise correlation spectroscopy (FemNoC) to experimentally study magnetization fluctuations in…
Inorganic antiperovskite nitrides have recently emerged as promising materials for photovoltaic applications, yet their nonradiative recombination dynamics remain largely unexplored. Here, we examine the influence of X-site cation…
We investigate the microscopic origin and spectral features of X-ray magnetic circular dichroism (XMCD) in collinear antiferromagnets with trigonal crystal fields, using $\alpha$-MnTe as a prototypical example. Although such systems exhibit…
Selenium is experiencing renewed interest as a elemental semiconductor for a range of optoelectronic and energy applications due to its irresistibly simple composition and favorable wide bandgap. However, its high volatility and low…
Raman optical activity (ROA), the dependence of Raman intensity on the circular polarization of incident and scattered light, has traditionally been observed in chiral molecules and magnetic materials, where inversion or time-reversal…
We have investigated the effect of interlayer twist angle on lattice thermal conductivity (LTC) and band gap renormalization in boron nitride and carbon Moir\'e diamanes. Moment tensor potentials were used for calculating energies and…
Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…
This study investigates magnetic domains in Fe/Si and Fe/Si + B4C multilayers using spin flip off-specular polarized neutron reflectometry. The results show that Fe/Si multilayers exhibit pronounced spin flip off-specular scattering…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…