Quantum confinement effect may play an important role in the gap modulation of armchair graphene nanoribbons (AGNRS) under strain.Using the phase accumulation model, we have investigated the energy de
The strain effect on the ferroelectric and magnetoelectric coupling in multiferroic tunnel junction (MFTJ) Co/BaTiO3/Co has been investigated systematically by using first-principles calculations with
We investigate theoretically the influence of the Rashba spin-orbit interaction at the helical multiferroic/ferromagnetic-oxide interface on the tunnel magnetotransport across multiferroic heterojunct
The half-metallicity and electronic structures for the bulk, surfaces and interfaces of zinc blende (ZB) NiO are investigated by using full potential linearized augment plane wave method with the modi
The oxidation process of CO on the Pt-doped SnO2 is studied using first-principles method based on the density functional theory.It is found that the Pt dopant prefers to substitute the 6-fold tin sit
A systematic study of the equilibrium volume and the stacking fault energy (γsF) at 0 K resulting from induced alias shear deformation has been performed by means of first-principles calculations for
Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts.By means of first-principles calculations withi
Nitride wear resistant coatings are widely used in the cutting and forming tools due to their high corrosion and hardness, great wear resistance as well as good thermal stability.Recent researches hav
This investigation is conducted to reveal three main factors which can modulate the surface state mediated interaction: films thickness, adsorbate coverage and adatoms types.Through first-principles i
混合量子力学/经典力学计算是研究凝聚相化学反应的一个有效工具,其应用由简单模型系统扩展到生物分子和复合材料体系,甚至逐渐被应用于更为复杂与真实的体系.但是溶液化学反应的理论研究需要有效处理这类体系在结构和动力学上具有的多样性和多尺度特点,这些体系与化学性质相关的动力学行为涵盖从飞秒到秒、分钟、甚至更长的时间尺度.传统分子模拟研究在凝聚相体系化学反应等问题的研究中目前仍然存在较大的局限性.