期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 441, 期 -, 页码 769-775出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2017.06.092
关键词
Local density approximation; Mossbauer effect; Superconductors
资金
- Ministry of Education, Science and Technological Development of the Republic of Serbia [171001]
Magnetic ground states, local crystallographic environment of Fe, and hyperfine interaction parameters in tetragonal FeX (X = S, Se, Te) are investigated by means of density functional theory (DFT) calculations using augmented plane waves plus local orbitals (APW + lo) method. We use several different magnetic configurations to evaluate the magnetic and electronic properties of this system, as well as the hyperfine interaction parameters at Fe lattice site. The results obtained for the ground state collinear anti-ferromagnetic arrangement relatively well reproduce the quadrupole splitting and isomer shifts from the available Mossbauer measurements. The Bader's atoms in molecule charge density analysis indicates bonding of closed-shell type and a sizable charge transfer from Fe to X. The system properties are sensitive to the structural optimization of the position of the chalcogen atom with respect to the iron plane. (C) 2017 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据