Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors
Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors
复制标题
空穴掺杂铜酸盐超导体三能带哈伯德模型的密度泛函和动态团簇量子蒙特卡罗组合计算
DOI：
10.1103/physrevb.78.035132
复制
发表时间：
2008
影响因子：
3.7
通讯作者：
T. Schulthess
中科院分区：
文献类型：
--
作者：
P. Kent;T. Saha‐Dasgupta;O. Jepsen;O. Andersen;A. Macridin;T. Maier;M. Jarrell;T. Schulthess
采用局部密度泛函理论（DFT-LDA）和量子蒙特卡罗（QMC）动态簇近似相结合的方法，研究了几种单层空穴掺杂铜超导体超导转变温度（tcmax）的参数依赖性。利用LDA和N=0和1的下折叠N阶松饼-锡轨道技术分别获得了两种不同的三波段Hubbard模型的参数。四点星团的QMC计算表明，d波转变温度对参数有敏感的依赖。虽然N=1 MTO基组再现了所有三个pds带，导致了d波跃迁，但N=0基组仅再现了LDA费米表面和速度，却没有。
Using a combined local density functional theory (DFT-LDA) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature T c of several single-layer hole-doped cuprate superconductors with experimentally very different T cmax is investigated. The parameters of two different three-band Hubbard models are obtained using the LDA and the downfolding Nth-order muffin-tin orbital technique with N=0 and 1, respectively. QMC calculations on four-site clusters show that the d-wave transition temperature T c depends sensitively on the parameters. While the N=1 MTO basis set which reproduces all three pds bands leads to a d-wave transition, the N=0 set which merely reproduces the LDA Fermi surface and velocities does not.