arXiv subjects

Wangyu Hu

Publications and source records attributed to Wangyu Hu.

25 records · Page 2Linked to original sources

arXiv2018

Substrate-induced magnetism and topological phase transition in silicene

Silicene has shown great application potential as a versatile material for nanoelectronics, particularly promising as building block for spintronic applications. Unfortunately, despite its intriguing properties, such as relatively large spin-orbit interactions, one of the biggest hurdles for silicene to be useful as a host spintronic material is the lack of magnetism or the topological phase transition owing to the silicene-substrate interactions, which influence its fundamental properties and has yet to be fully explored. Here, we show that when silicene is grown on CeO2 substrate, an appreciable robust magnetic moment appears in silicene covalently bonded to CeO2 (111), while a topological phase transition to a band insulator occurs regardless of van der Waals (vdWs) interaction or covalent bonding interaction at interface. The induced magnetism of silicene is due to the breaking of Si-Si π-bonding, also resulting in trivial topological phase. The silicene-substrate interaction, even weak vdWs force (equivalent to an electric field), can destroy quantum spin Hall effect (QSHE) of silicene. We propose a viable strategy --- constructing inverse symmetrical sandwich structure (protective layer/silicene/substrate) --- to preserve quantum spin Hall (QSH) state of silicene in weak vdWs interaction system. This work takes a critical step towards fundamental physics and realistic applications of silicene-based spintronic devices.

cond-mat.mes-hall↗

arXiv2018

Can the quantum spin Hall state of silicene be preserved on substrate

The substrate-induced topological phase transition of silience is a formidable obstacle for developing silicene-based materials and devices for compatibility with current electronics by using its topologically protected dissipationless edge states. First-principles calculations indicate that the substrate will result in a phase transition from topological nontrivial phase to trivial phase of silicene, although its Dirac cone is still obvious. The substrate effect (equivalent to an electric field) annihilates its spin-orbit coupling effect, the reason why its quantum spin Hall effect (QSHE) of silicene has not been experimentally observed. Unfortunately, external electric field seems impossible to recover the QSHE due to the screen effect of substrate. We here first propose a viable strategy (constructing inverse symmetrical sandwich structure (protective layer/silicene/substrate)) to preserve quantum spin Hall (QSH) state of silicene, which is demonstrated by using two representatives (CeO2(111)/silicene/CeO2(111) and CaF2(111)/silicene/CaF2(111)) through the calculated edge states and Z2 invariant. This work takes a critical step towards fundamental physics and realistic applications of silicene-based nanoelectronic devices.

physics.comp-ph↗

arXiv2017

Phase Transition of Iron-based Single Crystals at Extreme Strain Rates under Dynamic Loadings

Phase transition of iron, as a prototype of martensite phase transition under dynamic loadings, exhibits huge diverges in its TP among experiments with different pressure medium and loading rates, even in the same initial samples. Great achievements are made in understanding strain or stress dependence of the TP under dynamic loadings. However, present understandings on the strain rate dependence of the TP are far from clear, even a virgin for extreme high strain rates. In this work, large scale NEMD simulations are conducted to study the effects of strain rates on the phase transition of iron-based single crystals. Our results show that the phase transition is preceded by lattice instabilities under ramp compressions, but present theory, represented by modified Born criteria, cannot correctly predict observed onsets of the instability. Through considering both strain and strain gradient disturbances, new instability criteria are proposed, which could be generally applied for studying instabilities under either static or dynamic loadings. For the ramp with a strain rate smaller than about 1010s-1, the observed onset of instabilities is indeed equal to the one predicted by the new instability criteria under small gradient disturbances. The observed onsets deviates from the predicted one at lager strain rates because of finite strain gradient effect. Interestingly, the strain rate dependence of the TP also exhibits an obvious change at the same strain rate, i.e., 1010 s-1. When 1010 s-1, a certain power law is obeyed, but it is not applicable at larger strain rates. This strain rate effect on the TP is well interpreted with nucleation time and the finite strain gradient effect. According to these basic understandings, the roles of strain rates on nucleation and growth of the phase transition are studied.

cond-mat.mtrl-sci↗

arXiv2016

Interfacial interaction in monolayer transition metal dichalcogenides (MX2)/metal oxide heterostructures and its effects on electronic and optical properties: The case of MX2/CeO2

Two-dimensional transition metal dichalcogenides (MX2)/metal oxide heterostructures have shown unique physical properties, making them promising materials for various applications ranging from photocatalysis to solar energy conversion. Understanding the interfacial interactions is highly desirable for designing these heterostructures having excellent performance. Here we systematically study the interfacial interaction in monolayer MX2 (M=Mo, W; X=S, Se)/CeO2 heterostructures and its effects on electronic and optical properties by density functional theory. It is found that the interfacial interaction in the MX2/CeO2 depends predominantly on the chalcogen (X) element. Particularly, the band gap variation and important electronic states at conduction band minimum or valence band maximum of the heterostructures are determined by the strength of interfacial interaction. The MX2/CeO2 heterostructures with the same chalcogen (X) element have similar absorption spectra from ultraviolet to near-infrared regions. These results suggest that the chalcogen (X) element is a key factor in tuning the properties of MX2/metal oxide heterostructures.

cond-mat.mtrl-sci↗

arXiv2016

2D MoS2-Graphene-based multilayer van der Waals heterostructures: Enhanced charge transfer and optical absorption, and electric-field tunable Dirac point and band gap

Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is paramount for designing novel vdWs heterostructures with desirable physical properties. Using a detailed theoretical study of 2D MoS2-graphene (GR)-based heterostructures based on state-of-the-art hybrid density functional theory, we reveal that for 2D few-layer heterostructures, vdWs forces between neighboring layers depend on the number of layers. Compared to that in bilayer, the interlayer coupling in trilayer vdW heterostructures can significantly be enhanced by stacking the third layer, directly supported by short interlayer separations and more interfacial charge transfer. The trilayer shows strong light absorption over a wide range (<700 nm), making it very potential for solar energy harvesting and conversion. Moreover, the Dirac point of GR and band gaps of each layer and trilayer can be readily tuned by external electric field, verifying multilayer vdWs heterostructures with unqiue optoelectronic properties found by experiments. These results suggest that tuning the vdWs interaction, as a new design parameter, would be an effective strategy for devising particular 2D multilayer vdWs heterostructures to meet the demands in various applications.

cond-mat.mes-hall↗

arXiv2016

A New Embedded-Atom Method Approach Based On the p-th Moment Approximation

Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances, which largely relies on the developments of potential construction methods and algorithms in this area. Quantities of interatomic potential models have been proposed and parameterized with various methods, such as analytic method, force-matching approach and multi-object optimization method, in order to make the potentials more transferable. Without apparently lowing precisions for describing the target system, potentials of fewer fitting parameters (FPs) are somewhat more physically reasonable. Thus, studying methods of reducing FP number is helpful to understand the underline physics of simulated systems and generalize the construction methods to other similar systems. However, few reported works concentrate on methods of reducing the number of FPs without affecting precisions. In this work, the methods of reducing the FP number while keeping the precisions are discussed from two aspects. Firstly, the physical ideas of constructions of the embedded-atom method (EAM) potential model are modified to make the potential more robust, flexible and scalable without introducing too many FPs.Secondly, the smaller reference data set (SRD), compared with the target reference database for describing the mechanical behaviors of aluminum, is employed in our construction procedures.

cond-mat.mtrl-sci↗

arXiv2016

Atomistic modeling of the anomalous helium behaviors in vanadium

Ab initio calculations have been performed to clarify the primary behaviors of He atoms in vanadium and to generate the database for the development of the interatomic potential for V-He system within the framework of the"s-band"model.The calculated formation energies of the tetrahedral,octahedral and substitutional He defects,as well as those for He2,He3 and He2V clusters are reasonable when compared with relevant experimental results and ab initio calculations under the same conditions.The applicability of the present V-He potential for atomistic simulations to investigate the moving,clustering,and trapping of interstitial He atoms in vanadium are demonstrated.Similar to the results in iron and tungsten,the interstitial He atoms can migrate quickly in vanadium. However,He atoms aggregate into clusters with low binding energies,and the trapping of He atoms depend much on the pre-existing traps in vanadium.

cond-mat.mtrl-sci↗