Materials Science
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…
This study introduces a framework that employs Gaussian Processes (GPs) to develop high-fidelity equation of state (EOS) tables, essential for modeling material properties across varying temperatures and pressures. GPs offer a robust…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
Dissipation in amorphous solids at low frequencies is commonly attributed to activated transitions of isolated two-level systems (TLS) that come in resonance with elastic or electric fields. Materials with low mechanical or dielectric loss…
Structural engineering opens a door to manipulating the structures and thus tuning the properties of two-dimensional materials. Here, we report a reversible structural transition in honeycomb CuSe monolayer on Cu(111) through scanning…
The growth, atomic structure, and electronic property of trilayer graphene (TLG) on Ru(0001) were studied by low temperature scanning tunneling microscopy and spectroscopy in combined with tight-binding approximation (TBA) calculations. TLG…
Thin films of Cu-W-O ternary compounds were fabricated via DC magnetron co-sputtering from Cu and W metallic targets under controlled oxygen partial pressures, followed by thermal annealing. Low-oxygen conditions favored the formation of a…
As silver nanowire (AgNW) networks reach increasing technological maturity, research efforts are progressively shifting toward their integration into functional devices. In this context, it is essential to assess how thin film coating…
High-temperature deformation in superalloys is governed by the cooperative glide-climb motion of dislocations. Superlattice stacking faults (SFs) in the gamma prime phase are predominantly interpreted as nucleating via conservative Shockley…
Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…
Ultrafast optical excitation in charge-density wave (CDW) crystals can transiently suppress long-range order, driving the lattice toward higher symmetry on femtosecond timescales. Here, we formulate and implement a first-principles theory…