First-principles study on the electronic structures and magnetic properties of a diluted magnetic semiconductor Ba1−xKx(Zn1−yMny)2As2

Local atomic and magnetic structure of dilute magnetic semiconductor(Ba,K)(Zn,Mn)2As2Frandsen1, Gong2, Terban3 et al. 2016Phys. Rev. B330210View full textAdd to dashboardCite

“…The presence of robust ferromagnetic correlations between NN spins suggested by the neutron data is in contrast to the two first-principles studies performed on this system, 13,14 which both predict antiferromagnetic coupling of NN spins due to short-range superexchange between neighboring Mn spins mediated by the As anions. One possible explanation for this discrepancy is that the Mn ions exist in a highly asymmetrical local environment, with significantly different bond lengths and angles formed by the neighboring As anions.…”

Magnetic interactions in a proposed diluted magnetic semiconductor (Ba$_\text{1-x}$K$_\text{x}$)(Zn$_\text{1-y}$Mn$_\text{y}$)$_\text{2}$P$_\text{2}$

“…For the parent compound BaZn 2 P 2 , the partial density of states (PDOS) of all three atomic species show reduction around the Fermi level (Figure 3), demonstrating a semiconducting behavior. In comparison, for its counterpart β-BaZn 2 As 2 , our calculations give a vanishing gap, namely there being tiny density of states at the Fermi level, which agrees well with previous GGAtype calculations 31,32,46 . However, the experiment data show a gap of 0.23 eV for β-BaZn 2 As 2 44 .…”

“…From the theoretical standpoint, previous works on the (Ba 1-x K x )(Zn 1-y Mn y ) 2 As 2 compound [30][31][32][33] propose the existence of both short-range antiferromagnetic (AFM) interactions via superexchange and long-range ferromagnetic (FM) interactions mediated by itinerant holes. Thus, the nearest-neighbour Mn atoms often take the AFM coupling, yielding a reduction of the mean magnetization of all Mn atoms compared with the local moment of Mn 2+ .…”

The melilite-type compound(Sr1-x,Ax)2Yang1, Gong2, Liu3 et al. 2018Science Bulletin7030View full textAdd to dashboardCite

“…1a and 1b). Thus, the doped Mn 2þ ions, which replace the cations, may form Mn-Mn pairs bridged directly by anions (indeed true in the experiments [12][13][14]) so as to be antiferromagnetically coupled through superexchange interactions favorably in energy [19][20][21][22]. This induces the reduction of the net average magnetization for the Mn 2þ ions and is harmful to the improvement of sample quality.…”