Materials Literature
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In transmission electron microscopy, electrons undergo inelastic scattering primarily through phonon excitations, known as thermal diffuse scattering. To capture the inelastic scattering effects on the elastic scattering components, absorptive effects must be included in the modeling of electron propagation, accountin…
We investigate the transverse-field thermodynamics of the quasi-one-dimensional Ising-like antiferromagnet BaCo$_2$V$_2$O$_8$, whose tilted screw-chain geometry and anisotropic Landé $g$ tensor generate spatially modulated Zeeman couplings. Angle-resolved magnetocaloric-effect (MCE) measurements reveal a high-field te…
Conventional oxide epitaxy approaches face challenges when the oxidation conditions of constituent elements differ significantly. Here we demonstrate that V--O thin films can serve as solid-phase precursors for epitaxial AlV$_2$O$_4$, comprising a pyrochlore V$^{2.5+}$ network coexisting with AlO$_4$ tetrahedra within…
In multiscale modeling of ferroelectrics, combining atomistic simulation with continuum-scale phase-field models (PFM) remains a fundamental challenge. A key difficulty lies in faithfully capturing discrete atomic-level information within a continuum modeling framework, while accurately representing material behavior…
Multi-unit-cell (UC) \b{eta}-FeSe films grown on SrTiO3(100) continue to attract attention because of the significant enhancement in the superconducting transition temperature (Tc) compared to that in bulk FeSe. In prior reports of molecular beam epitaxy (MBE)-grown \b{eta}-FeSe/SrTiO3(100), elaborate growth protocols…
We show that the addition of Ti or W to stoichiometric L2$_1$ Fe$_2$VAl thin films by sputter codeposition produces off stoichiometric thin film alloys with superior thermoelectric properties than their stoichiometric counterparts. Ti incorporation induces p-type semiconducting behavior, while W incorporation shifts t…
TiNTaN superlattice coatings were designed to investigate how atomic-scale interface chemistry and defect-stabilized TaN layers govern hardness and fracture toughness. Guided by first-principles predictions identifying TaN-based layers as more damage tolerant than TiN, coherent superlattices with a bilayer period of 6…
The coupling between electronic states and magnetism provides a route towards optical readout and control of magnetic information. In the magnetic semiconductor CrSBr, excitons are coupled to magnetic order, making their optical response sensitive to the underlying magnetization. Here, we show that the energy and osci…
Rutile-structured CoF$_2$ has long been recognized as a prototypical piezomagnetic material. Recently, it has attracted renewed interest as an altermagnet, exhibiting spin-split electronic bands even in the absence of spin-orbit coupling. Although the piezomagnetic response of CoF$_2$ has been extensively discussed fr…
The electronic density of states (DOS) is conventionally computed from a relaxed crystal structure, which is unavailable for compounds that have been neither synthesized nor cataloged. Here we introduce DOSSIER ($\textbf{D}$ensity $\textbf{o}$f $\textbf{S}$tates from $\textbf{S}$to$\textbf{i}$chiometry with $\textbf{E…
$β$-Ga$_2$O$_3$ grows as three-dimensional islands on mismatched c-plane sapphire, often on a thin $α$-Ga$_2$O$_3$ wetting layer, and eventually forms a continuous film by island coalescence. Experiments reveal the $β$ film to be relaxed. Surprisingly no dislocations are observed, suggesting an unusual plastic relaxat…
Low-dimensional materials are promising materials for emulating neuron-like firing were understanding of the atomic-scale origin of this behavior can benefit integration into neurormophic hardware. Using scanning tunneling microscopy (STM) as a highly local probe of correlations in the charge density wave (CDW), we st…
Polar topologies in complex oxides gives rise to a rich spectrum of emergent functionalities and are fundamentally governed by three-dimensional (3D) atomic structures. However, direct experimental determination of buried 3D polar configurations remains a longstanding challenge because conventional (scanning) transmis…
Pressure induced metal insulator transitions (MIT) are classified by the evolution of characteristic optoelectronic and vibrational properties calculated with density functional theory. Three classes emerge: ionic solids metallize continuously at band-gap closure with hardening phonons; covalent solids show discontinu…
Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and the number of target states. We present a randomized block Davidson-type eigensolver that replaces Euclidean orthogonalization with random…
The microstructural stability of nickel-based superalloys critically depends on the morphology and evolution of $γ'$-precipitates, which is governed by elastic and interfacial anisotropies at the atomic scale. Here, we present a novel quantitative multiscale framework that, for the first time, directly incorporates at…
We theoretically investigate equilibrium currents in a one-dimensional Josephson junction incorporating a bipolar magnetic semiconductor (BMS). We show that the intrinsic exchange splitting of the spin-resolved bands enables purely electrical control of the $0$--$π$ transition through gate-tunable modulation of the BM…
Most compositionally complex materials (CCMs, frequently referred to as high entropy alloys) are metastable and their attractive properties often belong to kinetically trapped states. However, pathways towards lower-free-energy phase states governing long-term stability, can remain hidden because diffusion-controlled…
The nudged elastic band (NEB) method is a widely used algorithm for determining minimum energy paths and transition states in chemical reactions and phase transitions. In this work, we present the implementation of different NEB algorithm schemes in the CRYSTAL code, a quantum mechanical ab initio program for the calc…
A useful thermoelectric device must impede heat flow without impeding charge transport. Here, we examine how closely cubic Cs$_2$AgIrCl$_6$ and Rb$_2$AgIrCl$_6$ approach this balance using first-principles calculations of structural stability, chemical bonding, elastic response, lattice dynamics, and scattering-resolv…