Scientific Resource Catalog
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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 re…
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…
When light is confined to deeply subwavelength volumes, optical responses can become nonlocal. Yet how nonlocality reshapes nonlinear light-matter interactions remains largely unexplored, particularly in dielectrics. Here, we theoretically uncover a new class of nonlinear optical processes arising…
We theoretically investigate charge and spin transport in a four-terminal Josephson junction with a normal-metal barrier. The top and bottom superconducting leads are equal-spin triplet $p_y$-wave superconductors, while the left and right leads are $p$-wave magnets with proximity-induced convention…
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$\textbf{i}$chiom…
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 so…
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, dire…
We report the use of DFT computation and mathematical models to predict the nonlinear dielectric polarization (P^{NL}) and nonlinear susceptibility coefficients (χ^{(2)}_{IJK}) of organic materials based on their crystal structures. We apply this computation approach on single-component crystals, c…
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 densi…
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…
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 representin…
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 in…
The dielectric permittivity of the pressed powder samples of Bi1-xSmxFeO3, with Sm content "x" varying in the range 0 - 0.2, has been investigated in the temperature range from 20 to 400 C and the frequency range from 100 Hz to 100 kHz. We have shown that the Sm content impacts significantly the re…
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$_…
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…
$β$-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 unu…
How do electronic localization and delocalization compete in solids beyond the traditional limiting cases of metals and iono-covalent insulators? Topological chiral semimetals (TCSMs), characterized by their unique crystal symmetry, offer an intriguing platform to explore this question. Here, we sy…
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 orthogona…
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, a…
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…