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arXiv 1407.0849cond-mat.str-elcond-mat.mtrl-sci
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高阻挫烧绿石海森堡反铁磁体FeF $_{\bf 3}$的自旋哈密顿量、{库仑相外的有序度}和赝临界性

Spin Hamiltonian, {Order Out of a Coulomb Phase} and Pseudo-Criticality in the Highly Frustrated Pyrochlore Heisenberg Antiferromagnet FeF$_{\bf 3}$}

Azam Sadeghi, Mojtaba Alaei, Farhad Shahbazi, MIchel J. P. Gingras

摘要:

FeF $_3$,由于其半填充的Fe $^{3+}$ $3d$轨道,因此零轨道角动量和$S=5/2$,经常被提出作为典型的高度受挫的经典海森堡烧绿石反铁磁体。利用密度泛函理论(DFT),得到了该材料的有效自旋哈密顿量.该哈密顿量包含最近邻反铁磁海森堡,双二次和Dzyaloshinskiii-Moriya相互作用作为主导项,我们使用Monte Carlo模拟来研究这个最小模型的非零温度特性。我们发现,在降低温度下,系统通过库仑相,由短程相关共面态,转化为“全进/全出”(AIAO)状态之前,通过一个非常弱的一级跃迁在临界温度$T_c\approx 22$ K,在一个合理的一组库仑相互作用$U$和Hund的耦合$J_{\rm H}$描述的材料与实验值吻合得很好。尽管转变是一阶的,AIAO序参量在$T_c$以下以幂律行为演化,其特征在于与实验一致的伪“临界指数”$β\approx 0.18$。我们评论这个不寻常的$β$值的起源。

英文摘要:

FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio} density functional theory (DFT), we obtain an effective spin Hamiltonian for this material. This Hamiltonian contains nearest-neighbor antiferromagnetic Heisenberg, bi-quadratic and Dzyaloshinskii-Moriya interactions as dominant terms and we use Monte Carlo simulations to investigate the nonzero temperature properties of this minimal model. We find that upon decreasing temperature, the system passes through a Coulomb phase, composed of short-range correlated coplanar states, before transforming into an "all-in/all-out" (AIAO) state via a very weakly first order transition at a critical temperature $T_c\approx 22$ K, in good agreement with the experimental value for a reasonable set of Coulomb interaction $U$ and Hund's coupling $J_{\rm H}$ describing the material. Despite the transition being first order, the AIAO order parameter evolves below $T_c$ with a power-law behavior characterized by a pseudo "critical exponent" $β\approx 0.18$ in accord with experiment. We comment on the origin of this unusual $β$ value.

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