材料科学
This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…
Crystal structures define how matter is organized at the atomic level. In the realm of crystalline inorganic materials, new structure types are rarely found, and most experimentally-realized structural motifs were established decades ago.…
The Newns-Anderson Hamiltonian is widely used to describe adsorption at gas-solid interfaces, yet its construction typically relies on simplifying assumptions such as constant coupling and the wideband limit approximation. Here, we present…
The interplay between band topology and light in condensed materials could unlock intriguing nonlinear optical phenomena, enabling modern photonic technologies such as quantum light sources and sub-wavelength topological lasers. Here, we…
In this work, we analyze the fundamental question of what is the ensemble ground state of a general, finite, many-electron system at zero temperature, with a given, possibly fractional, electron number $N_{tot}$ and a given $z$-projection…
Spin-torque and spin-Hall oscillators (SHOs) have emerged as promising candidates for building blocks in neuromorphic computing due to their ability to synchronize mutually, a process that can be mediated by propagating spin waves. We…
Electron-phonon coupling in atoms and molecules adsorbed at metal surfaces gives rise to finite vibrational linewidths in infrared or electron energy loss spectra. When it is the dominant contribution to the vibrational lifetime, it…
Al$_x$Ga$_{1-x}$N alloys are essential for high-performance optoelectronic and power devices, yet the role of composition on defect energetics remains underexplored, largely due to the limitations of first-principles methods in modeling…
Iron molybdate (Fe$_2$(MoO$_4$)$_3$) is a widely used commercial catalyst for oxidative dehydrogenation. Recently, the possibility that bulk oxygen atoms participate in catalytic reactions has been proposed based on the experimentally…
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic…
Strong coupling in the conventional sense requires that the Rabi cycling process between two interacting states is faster than other dissipation rates. Some recent experimental findings show intriguing properties that were attributed to…
Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin excitations. At the level of ground-state calculations, several…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
Machine-learned interatomic potentials (MLIPs) promise to provide near density-functional theory accuracy at a fraction of the computational cost, offering a transformative route toward genuinely predictive chemistry. Yet their predictive…
Manganese sulfide (MnS) is a p-type magnetic semiconductor whose physicochemical properties are sensitive to nanocrystal (NC) morphology, yet the thermodynamic driving forces governing morphology across MnS polymorphs remain poorly…
X-ray Photoelectron Spectroscopy (XPS) is a crucial technique for material surface analysis, yet interpreting its spectra is often challenging for both human analysts and automated methods due to the prevalence of variable spectral shifts…
Understanding lattice dynamics is central to elucidating the microscopic origin of charge density waves (CDWs), particularly in materials where electron-phonon coupling can play a dominant role. Raman spectroscopy, combined with…
Focused ion beam irradiation of metastable Fe$_{78}$Ni$_{22}$ thin films grown on Cu(100) substrates results in the localized transformation of the originally paramagnetic, face-centered-cubic continuous film into ferromagnetic patterns…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
Rhombohedral-stacked transition metal dichalcogenides (TMDs) break inversion symmetry between adjacent layers, giving rise to an intrinsic out-of-plane ferroelectric polarization.Controlling the formation of this stacking polytype is…