First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding
Само за регистроване кориснике
2017
Аутори
Koteski, Vasil J.Ivanovski, Valentin N.
Umićević, Ana
Belošević-Čavor, Jelena
Toprek, Dragan
Mahnke, Heinz-Eberhard
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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 Baders 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.
Кључне речи:
Local density approximation / Mossbauer effect / SuperconductorsИзвор:
Journal of Magnetism and Magnetic Materials, 2017, 441, 769-775Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1016/j.jmmm.2017.06.092
ISSN: 0304-8853; 1873-4766
WoS: 000408015500109
Scopus: 2-s2.0-85021194835
Институција/група
VinčaTY - JOUR AU - Koteski, Vasil J. AU - Ivanovski, Valentin N. AU - Umićević, Ana AU - Belošević-Čavor, Jelena AU - Toprek, Dragan AU - Mahnke, Heinz-Eberhard PY - 2017 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1688 AB - 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 Baders 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. T2 - Journal of Magnetism and Magnetic Materials T1 - First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding VL - 441 SP - 769 EP - 775 DO - 10.1016/j.jmmm.2017.06.092 ER -
@article{ author = "Koteski, Vasil J. and Ivanovski, Valentin N. and Umićević, Ana and Belošević-Čavor, Jelena and Toprek, Dragan and Mahnke, Heinz-Eberhard", year = "2017", abstract = "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 Baders 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.", journal = "Journal of Magnetism and Magnetic Materials", title = "First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding", volume = "441", pages = "769-775", doi = "10.1016/j.jmmm.2017.06.092" }
Koteski, V. J., Ivanovski, V. N., Umićević, A., Belošević-Čavor, J., Toprek, D.,& Mahnke, H.. (2017). First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding. in Journal of Magnetism and Magnetic Materials, 441, 769-775. https://doi.org/10.1016/j.jmmm.2017.06.092
Koteski VJ, Ivanovski VN, Umićević A, Belošević-Čavor J, Toprek D, Mahnke H. First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding. in Journal of Magnetism and Magnetic Materials. 2017;441:769-775. doi:10.1016/j.jmmm.2017.06.092 .
Koteski, Vasil J., Ivanovski, Valentin N., Umićević, Ana, Belošević-Čavor, Jelena, Toprek, Dragan, Mahnke, Heinz-Eberhard, "First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding" in Journal of Magnetism and Magnetic Materials, 441 (2017):769-775, https://doi.org/10.1016/j.jmmm.2017.06.092 . .