Effects of vacancy defects on Fe properties incorporated in MgO.

Distributions of Fe in MgO containing Mg vacancy, O vacancy, and Schottky defect are investigated based on the density functional theory (DFT). Our results show that since Mg vacancy will remove electrons from MgO, Fe tends to get close to Mg vacancy but far from O vacancy. The Mg vacancy can decrease the magnetic moment of iron and change its valence state from 2+  to 3+, which leads to ~5% decrease of Fe-O bond length comparable to the effect of 30 GPa external pressure.

Geometric decoherence of valley excitons in monolayer transition metal dichachogenides.

We study the effects of the Berry phases of the valley excitons in the monolayer transition metal dichalcogenides (TMDs) when the valley excitons are manipulated by an external terahertz field. We find that the decoherence of the valley degree of freedom of the valley excitons is spontaneously induced because of the different Berry phases of valley excitons accumulated along the opposite trajectories under the manipulation of the external field. It is called the geometric decoherence because it completely results from the geometric phases.

Construction of crystal structure prototype database: methods and applications.

Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database.

Quantum criticality with two length scales.

The theory of deconfined quantum critical (DQC) points describes phase transitions at absolute temperature T = 0 outside the standard paradigm, predicting continuous transformations between certain ordered states where conventional theory would require discontinuities. Numerous computer simulations have offered no proof of such transitions, instead finding deviations from expected scaling relations that neither were predicted by the DQC theory nor conform to standard scenarios. Here we show that this enigma can be resolved by introducing a critical scaling form with two divergent length scales.

Influence of graphene coating on the adsorption and tribology of Xe on Au(1 1 1) substrate.

The adsorption and tribological properties of graphene have received increasing attention for the further development of graphene-based coatings in applications. In this work, we performed first principles calculations with the inclusion of the nonlocal van der Waals correction to study the effect of graphene coating on the adsorption geometries, sliding frictions and electronic properties of Xe monolayer on the Au(1 1 1) substrate. The calculated activation energies indicate that Xe becomes movable on pure Au(1 1 1) surface at a temperature of around 30 K, whereas its motion can be activated only at a high temperature of ~50 K on graphene and on graphene-coated Au(1 1 1) substrates, in good agreement with recent experimental measurements by quartz crystal microbalance technique.