Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
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DOI：
10.1088/0953-8984/25/10/105506
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发表时间：
2013-03-13
影响因子：
2.7
通讯作者：
Cohen, Marvin L.
中科院分区：
文献类型：
--
作者：
Bazhirov, Timur;Cohen, Marvin L.
研究了单层FeSe在非磁性、棋盘状和条状反铁磁(AFM)自旋组态下在约束磁化强度和带电背景下的电子结构性质。采用基于赝势密度泛函方法和局域自旋密度近似的第一性原理方法。我们的发现表明，实验观察到的费米面的形状最好地用棋盘状AFM自旋图案来描述。为了探索配对机制，我们研究了在约束磁化强度下非磁性结构向原子力显微镜有序结构的演化。我们估计了电子与磁激发的耦合强度，包括局域磁矩的增加和从一个铁原子到另一个铁原子的部分磁矩转移。我们还发现，FeSe中的电荷掺杂可以导致费米能级的态密度增加。
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard- and striped-antiferromagnetic (AFM) spin configurations. First-principles techniques based on the pseudopotential density functional approach and the local spin density approximation are utilized. Our findings show that the experimentally observed shape of the Fermi surface is best described by the checkerboard AFM spin pattern. To explore the underlying pairing mechanism, we study the evolution of the non-magnetic to the AFM-ordered structure under constrained magnetization. We estimate the strength of electronic coupling to magnetic excitations involving an increase in local moment and, separately, a partial moment transfer from one Fe atom to another. We also show that the charge doping in the FeSe can lead to an increase in the density of states at the Fermi level.