arXiv subjects

Linlu Wu

Publications and source records attributed to Linlu Wu.

3 recordsLinked to original sources

arXiv2024

Alkaline earth metal mediated inter-molecular magnetism in perfluorocubane dimers and chains

Perfluorocubane ($C_8F_8$) was successfully synthesized and found to accept and store electrons in its internal cubic cavity to form magnetic moments. However their inter-molecule spin-exchange coupling mechanism is yet to be revealed. In this study, we found the inter-molecule magnetic groundstates of $C_8F_8$ dimer and one-dimensional (1D) chain are tunable from antiferromagnetic (AFM) to ferromagnetic (FM) by stacking orders and alkaline earth metals intercalation using first-principle calculations. The inter-molecule couplings are dominated by noncovalent halogen $C-F...C_4$ interactions. Stacking orders of dimers can regulate the relative position of the lone pairs and $\sigma-holes$ at the molecular interface and thus the magnetic groundstates. Alkaline earth metals M (M = Na, Mg) intercalations could form $C_4-M-C_4$ bonds and lead to FM direct exchange at the inter-molecule region. An unpaired electron donated by the intercalated atoms or electron doping can result in a local magnetic moment in dimers, exhibiting an on-off switching by the odd-even number of electron filling. Novel electronic properties such as spin gapless semiconductor and charge density wave (CDW) states emerge when $C_8F_8$ molecules self-assemble with intercalated atoms to form 1D chains. These findings manifest the roles of stacking and intercalation in modifying intermolecular magnetism and the revealed halogen bond-dominated exchange mechanisms are paramount additions to those previously established non-covalent couplings.

cond-mat.mtrl-sci↗

arXiv2021

Interweaving Polar Charge Orders in a Layered Metallic Super-atomic Crystal

Electronic properties of super-atomic crystals have not been sufficiently explored due to the versatility of their building units; moreover, their inter-unit couplings are even poorly understood. Here, we present a joint experiment-theory investigation of a rational-designed layered super-atomic crystal of Au6Te12Se8 cubes, stacked by non-covalent inter-cube quasi-bonds. We found a sequential-emerged anisotropic triple-cube charge-density-wave (tc-CDW) and polarized metallic states below 120 K, as revealed via scanning tunneling microscopy/spectroscopy, angle-resolved photoemission spectroscopy, transport measurement, Raman spectra, and density functional theory. The polarized states are locked in an anti-parallel configuration, which is required for maintaining the inversion symmetry of the center-cube in the tc-CDW. The anti-polar metallic states are thus interweaved by the charge-density-wave and the polarized metallic states, and primarily ascribed to electronic effects via theoretical calculations. This work not only demonstrates a microscopic picture of the interweaved CDW and polarized charge orders in the super-atomic crystal of ATS, but also sheds light on expanding the existing category of quantum materials to non-covalent solids.

cond-mat.mtrl-sci↗

arXiv2018

Two ultra-stable novel allotropes of Tellurium few-layers

At least four two- or quasi-one- dimensional allotropes and a mixture of them were theoretically predicted or experimentally observed for low-dimensional Te, namely the {\alpha}, \b{eta}, {\gamma}, {\delta} and chiral-{\alpha}+{\delta} phases. Among them the {\gamma} and {\alpha} phases were found the most stable phases for monolayer and thicker layers, respectively. Here, we found two novel low-dimensional phases, namely the {\epsilon} and {\zeta} phases. The {\zeta} phase is over 29 meV/Te more stable than and the {\epsilon} phase shows comparable stability with the most stable monolayer {\gamma} phase. The energetic difference between the {\zeta} and {\alpha} phases reduces with respect to the increased layer thickness and vanishes at the four-layer (12-sublayer) thickness, while this thickness increases under change doping. Both {\epsilon} and {\zeta} phases are metallic chains and layers, respectively. The {\zeta} phase, with very strong interlayer coupling, shows quantum well states in its layer-dependent bandstructures. These results provide significantly insight into the understanding of polytypism in Te few-layers and may boost tremendous studies on properties of various few-layer phases.

cond-mat.mtrl-sci↗