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Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately depicting the relationship between system energy and lattice changes. In magnetic materials, two atomic scale degrees of freedom come into play: the lattice and the spin. However, accurately tracing the simultaneous evolution of both lattice and spin in magnetic materials at an atomic scale is a substantial challenge. This is largely due to the complexity involved in depicting the interaction energy precisely, and its influence on lattice and spin-driving forces, such as atomic force and magnetic torque, which continues to be a daunting task in computational science. Addressing this deficit, we present DeepSPIN, a versatile approach that generates high-precision predictive models of energy, atomic forces, and magnetic torque in magnetic systems. This is achieved by integrating first-principles calculations of magnetic excited states with deep learning techniques via active learning. We thoroughly explore the methodology, accuracy, and scalability of our proposed model in this paper. Our technique adeptly connects first-principles computations and atomic-scale simulations of magnetic materials. This synergy presents opportunities to utilize these calculations in devising and tackling theoretical and practical obstacles concerning magnetic materials.

We have observed photocarrier transport behaviors in BiFeO$_3$/La$_{1-x}$Sr$_x$MnO$_3$~(BFO/LSMO) heterostructures by using time-resolved synchrotron x-ray magnetic circular dichroism in reflectivity. The magnetization of LSMO layers was used as a probe of photo-induced carrier dynamics in the photovoltaic BFO layers. During the photo-induced demagnetization process, the decay time of LSMO~($x$=0.2) magnetization strongly depends on the ferroelectric polarization direction of the BFO layer. The variation of decay time should be attributed to the different sign of accumulated photocarriers at the BFO/LSMO interface induced by the photovoltaic effect of the BFO layer. The photocarriers can reach the BFO/LSMO interface and influence the magnetization distribution in the LSMO layers within the timescale of $\sim$100~ps. Our results provide a novel strategy to investigate carrier dynamics and mechanisms of optical control of magnetization in thin film heterostructures.

The use of water-soluble sacrificial layer of Sr$_3$Al$_2$O$_6$ has tremendously boosted the research on freestanding functional oxide thin films, especially thanks to its ultimate capability to produce high-quality epitaxial perovskite thin films. However, the costly single-crystalline substrates, e.g. SrTiO$_3$, were generally discarded after obtaining the freestanding thin films. Here, we demonstrate that the SrTiO$_3$ substrates can be recycled to fabricate La$_{0.7}$Sr$_{0.3}$MnO$_3$ films with nearly identical structural and electrical properties. After attaining freestanding thin films, the residues on SrTiO$_3$ can be removed by 80 \degree C hot water soaking and rinsing treatments. Consequently, the surface of SrTiO$_3$ reverted to its original step-and-terrace structure.

Artificially fabricated 3$d$/5$d$ superlattices (SLs) involve both strong electron correlation and spin-orbit coupling in one material by means of interfacial 3$d$-5$d$ coupling, whose mechanism remains mostly unexplored. In this work we investigated the mechanism of interfacial coupling in LaMnO$_3$/SrIrO$_3$ SLs by several spectroscopic approaches. Hard x-ray absorption, magnetic circular dichroism and photoemission spectra evidence the systematic change of the Ir ferromagnetism and the electronic structure with the change of the SL repetition period. First-principles calculations further reveal the mechanism of the SL-period dependence of the interfacial electronic structure and the local properties of the Ir moments, confirming that the formation of Ir-Mn molecular orbital is responsible for the interfacial coupling effects. The SL-period dependence of the ratio between spin and orbital components of the Ir magnetic moments can be attributed to the realignment of electron spin during the formation of the interfacial molecular orbital. Our results clarify the nature of interfacial coupling in this prototypical 3$d$/5$d$ SL system and the conclusion will shed light on the study of other strongly correlated and spin-orbit coupled oxide hetero-interfaces.

Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation is unknown. Here we perform non-equilibrium molecular dynamics simulation to study phonon transport in PbTe crystal with dislocations by excluding boundary scattering and strain coupling effect. The frequency-dependent heat flux, phonon mode analysis, and frequency-dependent phonon mean free paths (MFPs) are presented. The thermal conductivity of PbTe with dislocation density on the order of 10^15m^-2 is decreased by 62%. We provide solid evidence of strong localization of phonon modes in dislocation sample. Moreover, by comparing the frequency-dependent phonon MFPs between atomistic modeling and traditional theory, it is found that the conventional theories are inadequate to describe the phonon behavior throughout the full phonon spectrum, and large deviation to the well-known semi-classical Matthiessen's rule is observed. These results provide insightful guidance for the development of PbTe based thermoelectrics and shed light on new routes for enhancing the performance of existing thermoelectrics by incorporating dislocations.