Titanium dioxide (TiO2) has attracted great attention as a promising metal oxide for applications in photocatalysts, water splitting for hydrogen production, and solar cells due to its excellent physi
We show that a weak hexagonal periodic potential can transform a two-dimensional electron gas with an even-denominator magnetic filling factor into an quantum anomalous hall insulator of composite fer
One-dimensional valence bond solid (VBS) states represent the simplest symmetry protected topological phases.We show that their ground state entanglement spectrum contains both topological and non-top
Using nonequilibrium Greens functions in combination with the density functional theory, we investigate the electronic transport properties of two nanostructed devices based on graphitic carbon nitrid
材料性质的模拟，依据玻恩-奥本海默近似，分电子结构与分子动力学两个层面的内容。在该报告中，我们就我们近年来在这两个层面所做的一些分子模拟工作，向大家做以介绍。在分子动力学层面，我们系统地发展了基于第一性原理电子结构计算的路径积分的分子动力学方法，并利用这个方法研究了核量子效应对金属与水的界面[1]、氢键系统的结构[2]、高压下固态氢的相图的影响等基本物理问题[3-5]。在电子结构层面，我们结合实验
We study theoretically the possible ground states of the undoped and doped Kitaev-Heisenberg model on a triangular lattice.At half-filling, a combination of exact diagonalization and the four-sublatti
Sr2RuO4 is the first prime candidate for topological chiral p-wave superconductivity.However, there are several key unresolved issues hampering the microscopic description of the unconventional superc
We study the two-dimensional half-filled periodic Anderson model using determinant Quantum Monte Carlo (DQMC) method.A finite temperature phase diagram consists of metal,antiferromagnetism and Kondo i
锆及其合金具有中子吸收截面小、抗辐照、耐腐蚀等特点,在核工业和化工业中具有非常重要的应用价值.但除此之外,锆合金在结构材料等其它领域几乎没有任何应用.由于具有抗辐照和良好的耐腐蚀性等特点,锆合金作为结构材料在航天机构活动件和废水、废气、废化学液体等处理方面具有重要的应用潜力和巨大的需求.基于第一性原理方法,本课题对锆及其化合物的力学性质、电子结构、相变以及热力学性质等开展了较为系统的研究工作.
Recent angle resolved photoemission spectroscopy (ARPES) experiments have suggested that BiS2 based superconductors are at very low electron doping.Using random phase approximation (RPA) and functiona