The Electronic Structure of High Temperature Superconducting Material YBa2Cu3O7 under High Pressure
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摘要: 本文选用拟合能带的Harrison参数构造紧束缚哈密顿矩阵,采取Recursion方法计算了YBa2Cu3O7晶体在常压下与9 GPa高压下(此时晶格常数压缩3%)的电子结构。讨论了高压对于电子结构的影响。给出了高压下费米面移动,能带展宽和各晶位原子价变化的定量结果。Abstract: The electronic structure of YBa2Cu3O7 under atmosphere and 9 GPa high pressure (under which the crystal constants are contracted by 3%) are calculated, respectively. In calculation, recursion method is used and the tight binding Hamiltonian is constructed by Harrison parameters fitted to energy band. The influence of high pressure on electronic structure is discussed. The quantitative results about shift of Fermi surface, widening of energy band width and varying of atomic valence of each crystal site are given.
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