𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First-principle study of full Heusler using PBE0 hybrid functional

✍ Scribed by A. Nourmohammadi; M.R. Abolhasani

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
1020 KB
Volume
150
Category
Article
ISSN
0038-1098

No coin nor oath required. For personal study only.

✦ Synopsis

First-principle self-consistent full potential linear augmented plane wave calculations based on density functional theory using hybrid functional PBE0 are performed to study magnetic moments, density of states and half-metallicity of L2 1 type full Heusler alloys with formula Co 2 YSi. Y is Ti, V, Mn and Fe. We have compared these results with those of the PBE-GGA exchange correlation functional and the LDA + U method. The results for Co 2 FeSi and Co 2 MnSi are completely different; using the PBE0 hybrid functional for Co 2 FeSi predicts experimental magnetic moment and also predicts this material to be half-metallic ferromagnet, while using PBE-GGA predicts it not to be half-metal. The results of PBE0 are more similar to the ones obtained by LDA + U method.

📜 SIMILAR VOLUMES

A combinatorial study of full Heusler al
A combinatorial study of full Heusler alloys by first-principles computational methods
✍ Michael Gilleßen; Richard Dronskowski 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 905 KB

## Abstract A combinatorial scan of a total of 810 full Heusler alloys is performed on the basis of first‐principles (GGA) total‐energy calculations using pseudopotentials and plane waves to predict their lattice parameters and magnetic moments. About 60% of the investigated intermetallics turn out

Relaxation of the (0 0 1) surf
Relaxation of the (0 0 1) surface in binary Sc, Ti and V nitrides: a first principles density functional study
✍ Norge Cruz Hernández; Jesús Graciani; Javier Fdez. Sanz 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 151 KB

Density functional calculations with periodic boundary conditions of the structure of ScN, TiN and VN(0 0 1) surfaces are reported. Using slabs of different thickness to model the surface, the rippling relaxation of outermost layer is estimated to be 0.011, 0.178 and 0.256 A A, respectively. Calcula

Studies of the electronic and optical pr
Studies of the electronic and optical properties of BaMxO1−x (M = S, Se, Te) using first-principle calculations
✍ Wen Gu; Song-You Wang; Ming Xu; Yue-Rui Chen; Liang-Yao Chen; Yu Jia 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 386 KB

The electronic and optical properties of BaM x O 1Àx (M = S, Se, Te) have been studied by using the density functional theory implemented with the GGA-PW91 method. The calculated results show that the lattice constant of BaM x O 1Àx obeys the Vegard model while the energy gap of BaM x O 1Àx shows a