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Computing the Properties of Materials from First Principles with SIESTA

  • Chapter
Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 113))

Abstract

SIESTA was developed as an approach to compute the electronic properties and perform atomistic simulations of complex materials from first principles. Very large systems, with an unprecedented number of atoms, can be studied while keeping the computational cost at a reasonable level. The SIESTA code is freely available for the academic community (http://www.uam.es/siesta), and this has made it a widely used tool for the study of materials. It has been applied to a large variety of systems including surfaces, adsorbates, nanotubes, nanoclusters, biological molecules, amorphous semiconductors, ferroelectric films, low-dimensional metals, etc. Here we present a thorough review of the applications in materials science to date.

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Abbreviations

AE-LMTO:

All-electron tight-binding linear muffin-tin orbitals method

AF:

Antiferromagnetic

APW:

Augmented plane-wave

ARPES:

Angle-resolved photoemission

AsGa :

As occupying a Ga site in the zinc-blend GaAs structure

Asi :

As interstitial in GaAs

CDW:

Charge density wave

DFH:

Digital ferromagnetic heterostructures

DFT:

Density functional theory

DKDP:

Deuterated potassium dihydrogen phosphate

DOS:

Density of states

DZP:

Double-ζ plus polarization basis set

EF :

Fermi energy

EXAFS:

Extended X-ray absorption spectroscopy

FS:

Fermi surface

GGA:

Generalized gradient approximation

HOMO:

Highest occupied molecular orbital

KDP:

Potassium dihydrogen phosphate

KKR:

Korringa, Kohn, and Rostoker method

LDA:

Local density approximation

LEED:

Low energy electron diffraction

LSDA:

Local spin density approximation

LUMO:

Lowest unoccupied molecular orbital

MD:

Molecular dynamics

MMD:

Magnetic multilayer device

O(N):

Order-N

PDOS:

Projected density of states

PW:

Plane-wave

SDW:

Spin density wave

STM:

Scanning tunneling microscope

SZ:

Single-ζ basis set

VGa :

Ga vacancy in GaAs

XANES:

X-ray absorption near edge spectroscopy

XC:

Exchange-correlation

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Acknowledgements

The authors want to thank E. Artacho, J.D. Gale, A. García, J. Junquera, and J.M. Soler, the members in the SIESTA Project, for years of fruitful collaboration. We are also indebted to J.M. Alonso Pruneda, E. Anglada, O. Paz, and M. Machado for their contributions to the project. DSP and PO want to thank Richard M. Martin, José L. Martins, Luís Seijo, Xavier Blase, David A. Drabold, Otto F. Sankey, Pedro M. Echenique, and Volker Heine for ideas, discussions, and support. The SIESTA project is indebted to the ESF Programme Ψk for continuous support. This work was partially funded by DGI-Spain (grants BFM2000-1312-C02, BFM2003-03372-C03, and MAT2001-0946), Fundación Ramón Areces, Universidad del Pais Vasco UPV/EHU (Grant 9/UPV 00206.215-13639/2001) and Generalitat de Catalunya (2001 SGR 33). DSP also acknowledges support from the Spanish Ministerio de Ciencia y Tecnología under the program “Ramón y Cajal”.

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Authors and Affiliations

  1. Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018, Donostia, Spain

    Daniel Sánchez-Portal

  2. Institut de Ciència de Materials de Barcelona—CSIC, Campus de la UAB, 08193, Bellaterra, Barcelona, Spain

    Pablo Ordejón & Enric Canadell

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  1. Daniel Sánchez-Portal
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Correspondence to Daniel Sánchez-Portal , Pablo Ordejón or Enric Canadell .

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Sánchez-Portal, D., Ordejón, P., Canadell, E. (2004). Computing the Properties of Materials from First Principles with SIESTA. In: Principles and Applications of Density Functional Theory in Inorganic Chemistry II. Structure and Bonding, vol 113. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b97943

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