Lattice Thermal Conductivity of Monolayer InSe Calculated by Machine Learning Potential.

The two-dimensional post-transition-metal chalcogenides, particularly indium selenide (InSe), exhibit salient carrier transport properties and evince extensive interest for broad applications. A comprehensive understanding of thermal transport is indispensable for thermal management. However, theoretical predictions on thermal transport in the InSe system are found in disagreement with experimental measurements. In this work, we utilize both the Green-Kubo approach with deep potential (GK-DP), together with the phonon Boltzmann transport equation with density functional theory (BTE-DFT) to investigate the thermal conductivity (κ) of InSe monolayer. The κ calculated by GK-DP is 9.52 W/mK at 300 K, which is in good agreement with the experimental value, while the κ predicted by BTE-DFT is 13.08 W/mK. After analyzing the scattering phase space and cumulative κ by mode-decomposed method, we found that, due to the large energy gap between lower and upper optical branches, the exclusion of four-phonon scattering in BTE-DFT underestimates the scattering phase space of lower optical branches due to large group velocities, and thus would overestimate their contribution to κ. The temperature dependence of κ calculated by GK-DP also demonstrates the effect of higher-order phonon scattering, especially at high temperatures. Our results emphasize the significant role of four-phonon scattering in InSe monolayer, suggesting that combining molecular dynamics with machine learning potential is an accurate and efficient approach to predict thermal transport.

Plasmonic evolution of atomically size-selected Au clusters by electron energy loss spectrum.

The plasmonic response of gold clusters with atom number (N) = 100-70 000 was investigated using scanning transmission electron microscopy-electron energy loss spectroscopy. For decreasing N, the bulk plasmon remains unchanged above N = 887 but then disappears, while the surface plasmon firstly redshifts from 2.4 to 2.3 eV above N = 887 before blueshifting towards 2.6 eV down to N = 300, and finally splitting into three fine features. The surface plasmon's excitation ratio is found to follow N 0.669, which is essentially R 2. An atomically precise evolution picture of plasmon physics is thus demonstrated according to three regimes: classical plasmon (N = 887-70 000), quantum confinement corrected plasmon (N = 300-887) and molecule related plasmon (N < 300).

Light-induced irreversible structural phase transition in trilayer graphene.

A crystal structure has a profound influence on the physical properties of the corresponding material. By synthesizing crystals with particular symmetries, one can strongly tune their properties, even for the same chemical configuration (compare graphite and diamond, for instance). Even more interesting opportunities arise when the structural phases of crystals can be changed dynamically through external stimulations. Such abilities, though rare, lead to a number of exciting phenomena, such as phase-change memory effects. In the case of trilayer graphene, there are two common stacking configurations (ABA and ABC) that have distinct electronic band structures and exhibit very different behaviors. Domain walls exist in the trilayer graphene with both stacking orders, showing fascinating new physics such as the quantum valley Hall effect. Extensive efforts have been dedicated to the phase engineering of trilayer graphene. However, the manipulation of domain walls to achieve precise control of local structures and properties remains a considerable challenge. Here, we experimentally demonstrate that we can switch from one structural phase to another by laser irradiation, creating domains of different shapes in trilayer graphene. The ability to control the position and orientation of the domain walls leads to fine control of the local structural phases and properties of graphene, offering a simple but effective approach to create artificial two-dimensional materials with designed atomic structures and electronic and optical properties.

Phase diagrams and multistep condensations of spin-1 bosonic gases in optical lattices.

Motivated by recent experimental processes, we systemically investigate strongly correlated spin-1 ultracold bosons trapped in a three-dimensional optical lattice in the presence of an external magnetic field. Based on a recently developed bosonic dynamical mean-field theory (BDMFT), we map out complete phase diagrams of the system for both antiferromagnetic and ferromagnetic interactions, where various phases are found as a result of the interplay of spin-dependent interaction and quadratic Zeeman energy. For antiferromagnetic interactions, the system demonstrates competing magnetic orders, including nematic, spin-singlet and ferromagnetic insulating phase, depending on longitudinal magnetization, whereas, for ferromagnetic case, a ferromagnetic-to-nematic-insulating phase transition is observed for small quadratic Zeeman energy, and the insulating phase demonstrates the nematic order for large Zeeman energy. Interestingly, at low magnetic field and finite temperature, we find an abnormal multi-step condensation of the strongly correlated superfluid, i.e. the critical condensing temperature of the m F = -1 component with antiferromagnetic interactions demonstrates an increase with longitudinal magnetization, while, for ferromagnetic case, the Zeeman component m F = 0 demonstrates a local minimum for the critical condensing temperature, in contrast to weakly interacting cases.

Stability and local magnetic moment of bilayer graphene by intercalation: first principles study.

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study. Firstly, we find that BGICs with transition metals (Sc-Zn) generate distinct magnetic properties. The intercalation with most of the transition metal atoms (TMAs) gives rise to large magnetic moments from 1.0 to 4.0 µ B, which is valuable for the spintronics. Moreover, graphene can protect the intrinsic properties of the intercalated TMAs, which can be important for applications in catalysis. These phenomena can be explained by theory of spd hybridization definitely. Secondly, weak coupling between TMAs and the surroundings indicates the possibility of implementing quantum information processing and generating controlled entanglements. For the possibility of using these materials in ultrafast electronic transistors, spintronics, catalysis, spin qubit and important applications for the extensions of graphene, we believe that BGICs can provide a significant path to synthesize novel materials.