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We report a high-pressure orthorhombic KHg 2-type polymorph ͑space group Imma, 4 f.u./cell͒ of MgB 2 stable above 190 GPa predicted through ab-initio evolutionary simulations. The formation of this new phase results from the strong out-of-plane distortions of the two-dimensional honeycomb boron sublattice of the low-pressure AlB 2-type structure creating a(More)
We have developed a method for crystal structure prediction from " scratch " through particle-swarm optimization ͑PSO͒ algorithm within the evolutionary scheme. PSO technique is different with the genetic algorithm and has apparently avoided the use of evolution operators ͑e.g., crossover and mutation͒. The approach is based on an efficient global(More)
A novel neuron data model with a neuron domain specific query language is proposed in this paper. It is inspired by the project NeuronBank [14]. This data model is composed of five components: neuron data structure, constraints, operations, domain-specific query language (NeuroQL), and controlled vocabulary. It can capture and enforce more domain semantics(More)
Surfaces of semiconductors are crucially important for electronics, especially when the devices are reduced to the nanoscale. However, surface structures are often elusive, impeding greatly the engineering of devices. Here we develop an efficient method that can automatically explore the surface structures using structure swarm intelligence. Its application(More)
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of(More)
With the developments of mobile communication, networks and information technology, many new information service patterns and dissemination modes emerge with some security and privacy threats in access control, i.e., the ownership of data is separated from the administration of them, secondary/mutiple information distribution etc. Existing access control(More)
The search for high-temperature superconductors has been focused on compounds containing a large fraction of hydrogen, such as SiH4(H2)2, CaH6 and KH6. Through a systematic investigation of yttrium hydrides at different hydrogen contents using an structure prediction method based on the particle swarm optimization algorithm, we have predicted two new(More)