𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First-principles calculations on the energetics, electronic structures and magnetism of SrFeO2

✍ Scribed by Wen Lai Huang

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
811 KB
Volume
30
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The electronic and magnetic properties of SrFeO~2~ with different magnetic configurations have been calculated via the plane‐wave pseudopotential density functional theory method, using the experimental lattice parameters. The results give an antiferromagnetic ground state for SrFeO~2~ with an absolute magnetic moment agreeing very well with the experimental report. In comparison with the counterparts whose magnetic moments are parallel to the c axis, the structures with spin moments parallel to the a (or b) axis exhibit no observable preference in total energy, but show different density distributions of the Fe 3__d__ and Fe 3__d__ states. The square‐planar crystal field splits the Fe 3__d__ orbitals into a high‐level d, a low d, and intermediate d~xy~ and d~xz~ or d~yz~ components. The exchange splitting is larger than the crystal‐field splitting, resulting in the high‐spin Fe 3d states. Referred to the triplet O~2~, the O‐vacancy formation energy from SrFeO~3~ to SrFeO~2~ has been deduced as well, along with its dependence on the temperature and O~2~ partial pressure. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009

📜 SIMILAR VOLUMES

Electronic structure of BaFe2As2 as obta
Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations
✍ U. Schwingenschlögl; C. Di Paola 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 628 KB

## Abstract We use ab‐initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of BaFe~2~As~2~, the parent compound of the hole‐doped iron pnictide superconductors (K,Ba)Fe~2~As~2~, for the tetragonal __I4/mmm

First-principles prediction on electroni
First-principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets
✍ Chang-wen Zhang; Fu-bao Zheng 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 632 KB

## Abstract Based on first‐principles calculations, the geometric, electronic, and magnetic properties as well as the relative stability of the fully hydrogenated and semihydrogenated AlN nanosheets (NSs) have been investigated. The results show that different with the bare graphite‐like AlN NSs te