Embedded Cluster

Isolated Cluster

Detailed charge orbital population for 3d (Fe), 4d (Rh, Pd), 5p (Rh, Pd) and 4p (As)

Detailed charge orbital population for 3d (Fe), 4d (Rh, Pd), 5p (Rh, Pd) and 4p (As)

Ba₄Fe₅As₈

$S=5/2$

$S=7/2$

Fe

$d_{xy}^{1.72}+d_{xz}^{0.66}+d_{yz}^{1.14}+d_{x^2-y^2}^{1.96}+d_{z^2}^{1.96}$

$d_{xy}^{1.92}+d_{xz}^{1.91}+d_{yz}^{0.59}+d_{x^2-y^2}^{0.65}+d_{z^2}^{1.58}$

Fe (n.n.)a

$d_{xy}^{1.28}+d_{xz}^{1.09}+d_{yz}^{0.64}+d_{x^2-y^2}^{1.81}+d_{z^2}^{1.82}$

$d_{xy}^{1.18}+d_{xz}^{1.03}+d_{yz}^{0.80}+d_{x^2-y^2}^{1.64}+d_{z^2}^{1.91}$

Fe (n.n.)b

$d_{xy}^{0.65}+d_{xz}^{0.88}+d_{yz}^{1.45}+d_{x^2-y^2}^{1.78}+d_{z^2}^{1.55}$

$d_{xy}^{1.60}+d_{xz}^{1.75}+d_{yz}^{0.66}+d_{x^2-y^2}^{0.92}+d_{z^2}^{1.44}$

As (n.n.)

$p_x^{1.52}+p_y^{1.57}+p_z^{1.44}$

$p_x^{1.44}+p_y^{1.56}+p_z^{1.50}$

Ba₄Fe₄RhAs₈

$S=1$

$S=2$

Rh

$d_{xy}^{1.56}+d_{xz}^{1.81}+d_{yz}^{2.17}+d_{x^2-y^2}^{1.93}+d_{z^2}^{1.63}$

$p_x^{0.51}+p_y^{0.61}+p_z^{0.61}$

$d_{xy}^{1.79}+d_{xz}^{1.90}+d_{yz}^{1.56}+d_{x^2-y^2}^{1.94}+d_{z^2}^{1.80}$

$p_x^{0.60}+p_y^{0.72}+p_z^{0.70}$

Fe (n.n.)a

$d_{xy}^{1.74}+d_{xz}^{0.69}+d_{yz}^{0.77}+d_{x^2-y^2}^{1.73}+d_{z^2}^{1.81}$

$d_{xy}^{1.45}+d_{xz}^{0.74}+d_{yz}^{0.72}+d_{x^2-y^2}^{1.65}+d_{z^2}^{1.94}$

Fe (n.n.)b

$d_{xy}^{1.52}+d_{xz}^{1.78}+d_{yz}^{0.6}+d_{x^2-y^2}^{1.05}+d_{z^2}^{1.48}$

$d_{xy}^{1.80}+d_{xz}^{1.95}+d_{yz}^{1.95}+d_{x^2-y^2}^{0.25}+d_{z^2}^{0.39}$

As (n.n.)

$p_x^{1.11}+p_y^{1.49}+p_z^{1.23}$

$p_x^{1.28}+p_y^{1.28}+p_z^{1.46}$

Ba₄Fe₄PdAs₈

$S=3/2$

$S=5/2$

Pd

$d_{xy}^{1.89}+d_{xz}^{1.69}+d_{yz}^{1.74}+d_{x^2-y^2}^{1.96}+d_{z^2}^{1.91}$

$p_x^{0.58}+p_y^{0.6}+p_z^{0.67}$

$d_{xy}^{1.87}+d_{xz}^{1.83}+d_{yz}^{1.74}+d_{x^2-y^2}^{1.96}+d_{z^2}^{1.88}$

$p_x^{0.65}+p_y^{0.74}+p_z^{0.73}$

Fe (n.n.)a

$d_{xy}^{1.9}+d_{xz}^{0.48}+d_{yz}^{1.02}+d_{x^2-y^2}^{1.36}+d_{z^2}^{1.82}$

$d_{xy}^{1.63}+d_{xz}^{0.83}+d_{yz}^{0.68}+d_{x^2-y^2}^{1.82}+d_{z^2}^{1.91}$

Fe (n.n.)b

$d_{xy}^{0.56}+d_{xz}^{1.92}+d_{yz}^{1.91}+d_{x^2-y^2}^{1.96}+d_{z^2}^{0.35}$

$d_{xy}^{1.78}+d_{xz}^{1.95}+d_{yz}^{1.95}+d_{x^2-y^2}^{0.27}+d_{z^2}^{0.34}$

As (n.n.)

$p_x^{1.24}+p_y^{1.39}+p_z^{1.47}$

$p_x^{1.42}+p_y^{1.37}+p_z^{1.36}$