๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations

โœ Scribed by M.A. Gorbunova; I.R. Shein; Yu.N. Makurin; V.S. Kiiko; A.L. Ivanovskii

Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
233 KB
Volume
400
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.

โœฆ Synopsis

The ab initio VASP-PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic materials with various functional properties.

๐Ÿ“œ SIMILAR VOLUMES

Electronic properties of hexagonal tungs
Electronic properties of hexagonal tungsten monocarbide (h-WC) with 3d impurities from first-principles calculations
โœ D.V. Suetin; I.R. Shein; A.L. Ivanovskii ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 320 KB

First-principles FLAPW-GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal tungsten monocarbide (h-WC) doped with all 3d metals. The optimized lattice parameters, density of states, cohesive and formation energies have been obtai