𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Charge transfer effects on the Fermi surface of Ba0.5K0.5Fe2As2

✍ Scribed by S. Nazir; Z.Y. Zhu; U. Schwingenschlögl

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
295 KB
Volume
523
Category
Article
ISSN
0003-3804

No coin nor oath required. For personal study only.

✦ Synopsis

Ab-initio calculations within density functional theory are performed to obtain a more systematic understanding of the electronic structure of iron pnictides. As a prototypical compound we study Ba0.5K0.5Fe2As2 and analyze the changes of its electronic structure when the interaction between the Fe2As2 layers and their surrounding is modified. We find strong effects on the density of states near the Fermi energy as well as the Fermi surface. The role of the electron donor atoms in iron pnictides thus cannot be understood in a rigid band picture. Instead, the bonding within the Fe2As2 layers reacts to a modified charge transfer from the donor atoms by adapting the intra-layer Fe-As hybridization and charge transfer in order to maintain an As 3-valence state.

📜 SIMILAR VOLUMES

Reply to “Comment on the Magnetocaloric
Reply to “Comment on the Magnetocaloric Effect of LaFe11.6Si1.4, La0.8Nd0.2Fe11.5Si1.5, and Ni43Mn46Sn11 Compounds in the Vicinity of the First-Order Phase Transition”
✍ Jun-Ding Zou; Bao-Gen Shen; Bo Gao; Jun Shen; Ji-Rong Sun 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 303 KB 👁 1 views

We appreciate the comments of Man ˜osa et al. on our recently published paper, [1] which reported a method to properly evaluate the magnetocaloric effect (MCE) in the vicinity of a first-order phase transition and reveal the puzzled origin of spike-like entropy change for the LaFe 11.