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arXiv 0806.3432cond-mat.str-elcond-mat.supr-con
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FeAs基超导体的有效哈密顿量

Effective Hamiltonian for FeAs based superconductors

Efstratios Manousakis, Jun Ren, Sheng Meng, Efthimios Kaxiras

摘要:

最近发现的FeAs基超导体显示出占据FePDMATHABMM-轨道和As $4s$和$4p$轨道的电子和空穴的有趣行为和不寻常的动力学。从原子极限出发,我们进行了强耦合展开,导出了描述电子和空穴行为的有效哈密顿量。通过将密度泛函理论计算结果拟合到具有最近邻相互作用和最小轨道基的紧束缚模型中,得到Fe $d$和As $s$和$p$ -轨道之间的跳跃和杂化参数.我们发现,有效的哈密顿量,在现场库仑排斥强极限,通过洪德规则耦合在三个不同的子空间上。这三个子空间描述了不同的组成部分(或子系统):(a)一个由$d_{x^2-y^2}$ Fe轨道跨越;(b)一个由简并原子Fe轨道$d_{xz}$和$d_{yz}$跨越;(c)一个由原子Fe轨道$d_{xy}$和$d_{z^2}$跨越。这些哈密顿量中的每一个都是扩展的t-t '-J-J'模型,并且由不同的耦合常数和填充因子表征。对于未掺杂的材料的情况下,第二子空间单独喜欢的基态,其特征在于由一个自旋密度波秩序类似于在最近的实验研究中观察到的,而其他两个子空间更喜欢反铁磁秩序。我们认为,所观察到的自旋密度波阶最小化总哈密顿量的基态能量。

英文摘要:

The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong coupling expansion to derive an effective hamiltonian that describes the electron and hole behavior. The hopping and the hybridization parameters between the Fe $d$ and As $s$ and $p$-orbitals are obtained by fitting the results of our density-functional-theory calculations to a tight-binding model with nearest-neighbor interactions and a minimal orbital basis. We find that the effective hamiltonian, in the strong on-site Coulomb repulsion limit, operates on three distinct sub-spaces coupled through Hund's rule. The three sub-spaces describe different components (or subsystems): (a) one spanned by the $d_{x^2-y^2}$ Fe orbital; (b) one spanned by the degenerate atomic Fe orbitals $d_{xz}$ and $d_{yz}$; and (c) one spanned by the atomic Fe orbitals $d_{xy}$ and $d_{z^2}$. Each of these Hamiltonians is an extended t-t'-J-J' model and is characterized by different coupling constants and filling factors. For the case of the undoped material the second subspace alone prefers a ground state characterized by a spin-density-wave order similar to that observed in recent experimental studies, while the other two subspaces prefer an antiferromagnetic order. We argue that the observed spin-density-wave order minimizes the ground state energy of the total hamiltonian.

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