Filippetti Alessio, Fiorentini Vincenzo
SLACS INFM-CNR and Dipartimento di Fisica, Università di Cagliari, I-09042 Monserrato (Ca), Italy.
Phys Rev Lett. 2005 Aug 19;95(8):086405. doi: 10.1103/PhysRevLett.95.086405.
We investigate the interplay of bonding and magnetism in CuO by a first-principles self-interaction-free density-functional approach. Our analysis reveals that, at variance with typical low-dimensional cuprates, a fully three-dimensional view of the exchange interactions is needed to describe accurately the magnetic ground state and low-energy excitations in CuO. The apparent one-dimensional behavior of antiferromagnetic order is due to the presence of a single spin-polarized hole of d(z)2 character. This induces a strongly anisotropic magnetic ordering built up by ferromagnetic (x,y) layers, and antiferromagnetic chains along z, with exchange interactions of similar magnitude.
我们通过第一性原理无自相互作用密度泛函方法研究了CuO中键合与磁性的相互作用。我们的分析表明，与典型的低维铜酸盐不同，需要用完全三维的交换相互作用观点来准确描述CuO中的磁基态和低能激发。反铁磁序的表观一维行为是由于存在一个具有d(z)2特征的单自旋极化空穴。这诱导了一种由铁磁(x,y)层和沿z方向的反铁磁链构成的强各向异性磁有序，其交换相互作用大小相似。
