Institute of Physics, Polish Academy of Sciences, aleja Lotników 32/46, 02-668 Warsaw, Poland.
J Phys Condens Matter. 2014 Jan 15;26(2):025702. doi: 10.1088/0953-8984/26/2/025702. Epub 2013 Dec 5.
The influence of hydrostatic pressure and ab-plane strain on the magnetic structure of FeTe is investigated from first principles. The results of calculations reveal a phase transition from antiferromagnetic double-stripe ordering at ambient pressure to ferromagnetic ordering at 2 GPa, or under compressive strain reducing the lattice parameter a by about 3%. In turn, a tensile strain of less than 2% induces the phase transition to antiferromagnetic single-stripe ordering. It corresponds to the superconducting FeTe thin films, thereby confirming that the superconducting state is positively linked to single-stripe antiferromagnetic fluctuations. Both types of transition indicate that the position of Te atoms in the crystal is crucial for the magnetic and superconducting properties of iron chalcogenides.
从第一性原理出发研究静压和 ab 平面应变对 FeTe 磁结构的影响。计算结果表明，在 2GPa 或压缩应变下，晶格参数 a 减小约 3%时，会发生从环境压力下的反铁磁双条纹有序到铁磁有序的相变。相反，小于 2%的拉伸应变导致相变为反铁磁单条纹有序。这与超导 FeTe 薄膜相对应，从而证实超导态与单条纹反铁磁涨落正相关。这两种类型的转变都表明，晶体中 Te 原子的位置对于铁硫族化物的磁性和超导性质至关重要。
