文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Broadband optical fields can change in both intensity and spectral distribution, but a fixed-response detector maps this evolving information onto a single electrical signal. Here we demonstrate transport-defined photodetection, in which electrical bias selects how photoexcited carriers are redistr…
source:arxiv: 2608.16047
文献arxiv2026-08-17http://creativecommons.org/licenses/by-nc-nd/4.0/
The origin of the proposed bond disproportionated insulating state of the non-centrosymmetric ($Pnn2$) phase of Ag$_{2}$BiO$_{3}$ is explored using first principles electronic structure calculations. The novel insulating state is elucidated by first considering the initially proposed centosymmetric…
source:arxiv: 2608.16247
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The optical response of magnetic materials is conventionally classified through magnetic space groups (MSGs), where spin and lattice are locked by the relativistic spin-orbit interaction. However, most optical observables are governed primarily by nonrelativistic physics, and thus a purely MSG-base…
source:arxiv: 2608.16368
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
We present an efficient first-principles approach for simulating the nonequilibrium electron dynamics in extended systems beyond the linear regime. The method combines Koopmans-compliant functionals, which provide an accurate quasiparticle band structures, with the real-time evolution of the electr…
source:arxiv: 2608.16226
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
Electronic position controls how a crystal polarizes and responds to an external field. In crystals, it is usually described through local changes of electronic states in momentum space. This Berry framework has reshaped modern solid-state physics, but strong fields drive electrons across a finite…
source:arxiv: 2608.16020
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Metal halide perovskite nanoplatelets combine quantum confinement with structural anisotropy, yet how thickness and processing govern their internal crystal lattice versus collective organization remains unresolved. In this study, we separate internal structure, superlattice organization, and film…
source:arxiv: 2608.16450
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
In this work, we adopt a finite strain computational homogenization approach to characterize the response of semi-flexible biopolymer networks modeled as idealized 8- and 14-chain periodic networks. We use the geometrically exact special Cosserat rod theory to model the microscale fibers forming th…
source:arxiv: 2608.16117
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
Mechanical properties and dynamical mechanical analysis were performed on compact Spark Plasma Sinter samples. It has been observed that the sample with less porosity reflects the behavior of superelasticity response. Other samples show failure during first cycles that may be due to porosity. Compa…
source:arxiv: 2608.16511
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational…
source:arxiv: 2608.16568
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
We demonstrate spin-pump-induced spin transport in a photoconductive PTCDA (3,4,9,10-perylene-teracarboxylic dianhydride) molecular thin film with a transparent ITO (In2O3 + SnO2) film as a spin current detector. In a tri-layer stacking structure sample composed of ITO/PTCDA/Ni80Fe20, pure spin cur…
source:arxiv: 2608.16124
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In the search for promising material candidates for hydrogen storage, we investigate from first principles derivatives of metal organic framework 5 (MOF-5), including isoelectronic substitution of the metal centers (Zn $\rightarrow$ Mg, Cd) and linker functionalization with NH$_2$, OH, and NO$_2$ g…
source:arxiv: 2608.16531
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
MXenes, two-dimensional transition-metal carbides and nitrides, are typically obtained from MAX phases, yet historical reports suggest a broader, largely unexplored chemical space. Here we combine machine-learning-assisted database mining with experiments to uncover overlooked multilayer (ml) MXene…
source:arxiv: 2608.16644
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Many crystals exhibit polymorphism, undergoing atomic rearrangements that result in unit cells belonging to different symmetry groups. These structural changes directly affect lattice vibration modes and consequently influence their mid-infrared optical properties. In this study, we use tungsten tr…
source:arxiv: 2608.16113
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Van der Waals heterostructures (vdW HTSs) incorporating graphene (GE) have been an active area of research, both theoretical and experimental, due to their potential to yield devices with a wide variety of applications. In this paper, first-principles calculations are employed to investigate C$_{6}…
doi: 10.1103/1qnh-zvzqsource:arxiv: 2608.16413
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
Designing electrolyte molecules for lithium batteries requires balancing electronic stability with appropriate Li+ solvation, yet the structural basis remains unclear across chemically diverse molecules. High-throughput screening expands the searchable space, but ranked candidates alone do not reve…
source:arxiv: 2608.16364
文献arxiv2026-08-17http://creativecommons.org/licenses/by-nc-sa/4.0/
Equivariant atomistic models commonly use either Clebsch Gordan tensor product(CGTP) or edge aligned SO(2) operationsCGTP support general O(3) representations but become expensive at high angular degree, while existing local SO(2) frame methods are designed for SO(3) or the natural-parity subset of…
source:arxiv: 2608.16592
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Atomistic descriptions of hydrogen diffusion and trapping at defects are essential for understanding hydrogen embrittlement. As the lightest solute in metals, hydrogen exhibits nuclear quantum effects that alter these processes even at room temperature. Explicit treatment of such effects is computa…
source:arxiv: 2608.16652
文献arxiv2026-08-17http://creativecommons.org/licenses/by/4.0/
Pnictogen chalcohalide (MChX; M=Bi,Sb; Ch=S,Se; X=I,Br) solid solutions combine earth-abundant constituents, tunable band gaps ($1.2$-$2.1$ eV), and strong optical absorption, making them attractive for solar energy conversion. Yet their vast compositional space has so far prevented a systematic as…
source:arxiv: 2608.16611
文献arxiv2026-08-17http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The stopping power of charged particles is investigated using time-dependent density functional theory (TDDFT). Such simulations are made possible by recent advances in computational resources and numerical implementations of this first-principles method. In practice, DFT simulations widely employ…
source:arxiv: 2608.16389
文献arxiv2026-08-17http://creativecommons.org/licenses/by-sa/4.0/
Semi-metallic noble-metal dichalcogenides are promising materials for infrared optoelectronics, yet the origin and tunability of their nonlinear optical responses remain poorly understood. Here, we demonstrate in-situ mechanical control of photon-drag photocurrents in polycrystalline PtSe$_2$ thin…
source:arxiv: 2608.16629