期刊
LOW TEMPERATURE PHYSICS
卷 38, 期 9, 页码 900-903出版社
AMER INST PHYSICS
DOI: 10.1063/1.4752106
关键词
Brillouin zones; density functional theory; ground states; high-frequency effects; high-temperature effects; high-temperature superconductors; iron compounds; magnetic moments; magnetic superconductors; phonon spectra; selenium compounds; spin systems; spin-lattice relaxation
资金
- NANU-RFFI [27-02-12, 01-02-12]
- State program for implementation and applications of grid technologies [232]
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 interaction (the spin state-lattice interaction) on the phonon subsystem was studied numerically. It was found that the high-frequency part of the phonon spectra undergoes the most significant changes upon changing the spin state. To describe the properties of iron-containing HTSC compounds, an integral parameter (spin state of iron ion) was suggested. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4752106]
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