# Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

## Abstract

We present a theoretical study of the electronic and magnetic properties of iron systems in different environments: pure iron systems [dimer, bcc bulk, (100) surface, and free-standing iron monolayer], and low-dimensional iron systems deposited on Ag (100) surface (monoatomic linear wires, iron monolayer, planar, and three-dimensional clusters). Electronic and magnetic properties have been calculated using a recently developed total-energy first-principles method based on density-functional theory with numerical atomic orbitals as a basis set for the description of valence electrons and nonlocal pseudopotentials for the atomic core. The Kohn-Sham equations are solved self-consistently within the generalized gradient approximation for the exchange-correlation potential. Tests on the pseudopotential, the basis set, grid spacing, and k sampling are carefully performed. This technique, which has been proved to be very efficient for large nonmagnetic systems, is applied in this paper to calculate electronic and magnetic properties of different iron nanostructures. The results compare well with previous ab initio all-electron calculations and with experimental data. The method predicts the correct trends in the magnetic moments of Fe systems for a great variety of environments and requires a smaller computational effort than other ab initio methods. (c) 2000 The American Physical Society.

- Authors:

- Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain)
- Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801 (United States)
- Departamento de Fisica de la Materia Condensada, C-III, and Institut Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid, (Spain)
- Department of Physics, Harvard University, Cambridge, Massachusetts 02138 (United States)
- Institut de Ciencia de Materials de Barcelona (CSIC), Campus de la U.A.B., Bellaterra, E-08193 Barcelona, (Spain)

- Publication Date:

- OSTI Identifier:
- 20216557

- Resource Type:
- Journal Article

- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics

- Additional Journal Information:
- Journal Volume: 61; Journal Issue: 20; Other Information: PBD: 15 May 2000; Journal ID: ISSN 1098-0121

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; IRON; ELECTRONIC STRUCTURE; LAYERS; DIMERS; MONOCRYSTALS; ATOMIC CLUSTERS; SILVER; MAGNETIC MOMENTS; THEORETICAL DATA

### Citation Formats

```
Izquierdo, J., Vega, A., Balbas, L. C., Sanchez-Portal, Daniel, Junquera, Javier, Artacho, Emilio, Soler, Jose M., and Ordejon, Pablo.
```*Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems*. United States: N. p., 2000.
Web. doi:10.1103/PhysRevB.61.13639.

```
Izquierdo, J., Vega, A., Balbas, L. C., Sanchez-Portal, Daniel, Junquera, Javier, Artacho, Emilio, Soler, Jose M., & Ordejon, Pablo.
```*Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems*. United States. doi:10.1103/PhysRevB.61.13639.

```
Izquierdo, J., Vega, A., Balbas, L. C., Sanchez-Portal, Daniel, Junquera, Javier, Artacho, Emilio, Soler, Jose M., and Ordejon, Pablo. Mon .
"Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems". United States. doi:10.1103/PhysRevB.61.13639.
```

```
@article{osti_20216557,
```

title = {Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems},

author = {Izquierdo, J. and Vega, A. and Balbas, L. C. and Sanchez-Portal, Daniel and Junquera, Javier and Artacho, Emilio and Soler, Jose M. and Ordejon, Pablo},

abstractNote = {We present a theoretical study of the electronic and magnetic properties of iron systems in different environments: pure iron systems [dimer, bcc bulk, (100) surface, and free-standing iron monolayer], and low-dimensional iron systems deposited on Ag (100) surface (monoatomic linear wires, iron monolayer, planar, and three-dimensional clusters). Electronic and magnetic properties have been calculated using a recently developed total-energy first-principles method based on density-functional theory with numerical atomic orbitals as a basis set for the description of valence electrons and nonlocal pseudopotentials for the atomic core. The Kohn-Sham equations are solved self-consistently within the generalized gradient approximation for the exchange-correlation potential. Tests on the pseudopotential, the basis set, grid spacing, and k sampling are carefully performed. This technique, which has been proved to be very efficient for large nonmagnetic systems, is applied in this paper to calculate electronic and magnetic properties of different iron nanostructures. The results compare well with previous ab initio all-electron calculations and with experimental data. The method predicts the correct trends in the magnetic moments of Fe systems for a great variety of environments and requires a smaller computational effort than other ab initio methods. (c) 2000 The American Physical Society.},

doi = {10.1103/PhysRevB.61.13639},

journal = {Physical Review. B, Condensed Matter and Materials Physics},

issn = {1098-0121},

number = 20,

volume = 61,

place = {United States},

year = {2000},

month = {5}

}