Configurations of the third nearest-neighbor molecules forming a vacancy wall and an addition of a CO2 molecule in the vacancy of solid CO2 at T = 0, 100, and 200 K studied by Monte Carlo simulation technique

Dissociation of H2 molecule on the β-Ga2O3 (100)B surface: The critical role of oxygen vacancy

We systematically study the dissociation of H2 molecules on the β-Ga2O3 (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom becomes very active, and hydrogen molecules become much easier to dissociate.

具有最近邻和次近邻相互作用的伊辛链中空位缺陷的准自旋

Quasispins of vacancy defects in Ising chains with nearest- and next-to-nearest-neighbour interactions

本文研究具有最近邻和次近邻相互作用的一维伊辛链中空位缺陷的磁性质，提出空位可产生准自旋贡献并改变有效链长，揭示了不同短程序下准自旋效应的主导条件。

Lattice Model with Nearest-Neighbor and Next-Nearest-Neighbor Interactions for Gradient Elasticity

Lattice models for the second-order strain-gradient models of elasticity theory are discussed. To combine the advantageous properties of two classes of second-gradient models, we suggest a new lattice model that can be considered as a discrete microstructural basis for gradient continuum models. It was proved that two classes of the second-gradient models (with positive and negative sign in front the gradient) can have a general lattice model as a microstructural basis. To obtain the second-gradient continuum models we consider a lattice model with the nearest-neighbor and next-nearest-neighbo…

Charge-dependent migration pathways for the Ga vacancy in GaAs

Using SIEST-ART, a combination of the local-basis \textit{ab-initio} program SIESTA and the activation-relaxation technique (ART nouveau) we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to the second neighbor using two different mechanisms, as well as to the first and fourth neighbors following various mechanisms. We find that the height of the energy barrier is sensitive to the Fermi-level and generally increases with the charge state. Migration pathways themselves can be strongly charge-dependent and may appear or disappear as a function of th…

Molecular Configurations Around Single Vacancy in Solid CO2 at 0, 100, and 200 K Studied by Monte Carlo Simulation

The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0 and 100 K became uniform at 200 K. The MC simulation was useful to study the local configurations around the vacancy. This work is a continuation of a precedent paper, arXiv:1711.04976 [cond-mat.mtrl-sci] (2017).

Critical role of next-nearest-neighbor interlayer interaction in magnetic behavior of magnetic/nonmagnetic multilayers

We report magnetoresistance data in magnetic semiconductor multilayers, which exhibit a clear step-wise behavior as a function of external field. We attribute this highly non-trivial step-wise behavior to next-nearest-neighbor interlayer exchange coupling. Our microscopic calculation suggests that this next-nearest-neighbor coupling can be as large as 24% of the nearest-neighbor coupling. It is argued that such unusually long-range interaction is made possible by the quasi-one-dimensional nature of the system and by the long Fermi wavelength characteristic of magnetic semiconductors.