Li/Na orthosilicates A2MSiO4 have attracted much attention due to the possibility of exchanging two electrons per formula unit.Using a combination of adaptive genetic algorithm(AGA)search and motifnet
Hydrogen bonds(HBs)are weak,generally intermolecular bonds,which hold much of soft matter together.The small mass of hydrogen means that they are inherently quantum mechanical in nature,though all too
含锂/钠等碱金属离子的化合物一直是电池材料领域的研究热点之一。我们基于键价力场模型(Bond Valence Based Force Field model)为基础构造近似势,改进并使用网格散点法(Grid-Point method)在晶体结构中寻找适合碱金属离子嵌入的空间位置。而后通过第一性原理计算,探究材料在碱金属离子嵌入过程中的结构演变及内在机理。
The III-V/high-k oxide has been regarded as one of the promising candidates in the next generation metal-oxide-semiconductor field effect transistors(MOSFET)due to its higher carrier mobility and high
The quantum anomalous Hall effect(QAHE),originates form a combination of the spin-orbital coupling and the breaking of time-reversal symmetry due to intrinsic ferromagnetic ordering,was recently obser
Single metal atom deposited on an appropriate substrate can lead to highly economical,efficient,and selective catalysis.One of the greatest challenges is to control the electronic metal-support intera