Spin state of iron—the control parameter of iron-containing HTSC: Dependence of ground state energy, phonon energies and atom positions on the spin state of iron …
YG Pashkevich, TN Shevtsova, AA Gusev… - Low Temperature …, 2012 - pubs.aip.org
The density functional theory was applied to calculate the electronic structure, ground state
energy, phonon frequencies at the center and at the boundary of the Brillouin zone, as well
as the distribution of magnetic moment over d-orbitals of iron in the magnetically ordered
phase of FeTe as functions of the magnetic moment—spin state of iron. It was shown that the
ground state energy minimum is achieved at a certain distribution of the magnetic moment
over d-orbitals and at a certain spin state of the iron ion. The impact of the new type of …
energy, phonon frequencies at the center and at the boundary of the Brillouin zone, as well
as the distribution of magnetic moment over d-orbitals of iron in the magnetically ordered
phase of FeTe as functions of the magnetic moment—spin state of iron. It was shown that the
ground state energy minimum is achieved at a certain distribution of the magnetic moment
over d-orbitals and at a certain spin state of the iron ion. The impact of the new type of …
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