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Structure and Bonding (2004) 113:103--170DOI 10.1007/b97943# Springer-Verlag Berlin Heidelberg 2004Computing the Properties of Materialsfrom First Principles with SIESTADaniel SƁnchez-Portal1· Pablo OrdejɃn2· Enric Canadell2(*)1Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC),Paseo Manuel de Lardizabal 4, 20018 Donostia, Spain[email protected]2Institut de Ciŕncia de Materials de Barcelona—CSIC, Campus de la UAB,08193 Bellaterra, Barcelona, Spain[email protected]; [email protected]1Introduction: DFT and the SIESTA Method. . . . . . . . . . . . . . . . . . .1052Semiconductors. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1092.1Bulk States in Crystalline Semiconductors. . . . . . . . . . . . . . . . . . . .1092.1.1Layered III-VI Semiconductors. . . . . . . . . . . . . . . . . . . . . . . . . .1092.1.2Ternary Semiconductors. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1112.2Defects in Crystalline Semiconductors. . . . . . . . . . . . . . . . . . . . . .1122.2.1Defects and Impurities in Silicon. . . . . . . . . . . . . . . . . . . . . . . . .1122.2.2Defects and Impurities in Silicon Carbide. . . . . . . . . . . . . . . . . . . .1142.2.3Extended Defects, Lattice Instabilities and Non-Stoichiometry. . . . . . . .1152.3Amorphous Semiconductors. . . . . . . . . . . . . . . . . . . . . . . . . . .1163Ferroelectrics. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1173.1Titanates. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1173.2H-Bonded Ferroelectrics: KDP. . . . . . . . . . . . . . . . . . . . . . . . . .1214Metallic and Magnetic Systems. . . . . . . . . . . . . . . . . . . . . . . . . .1224.1Zintl Phases. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1224.2Diluted Ferromagnetic Semiconductors: (Ga,Mn)As. . . . . . . . . . . . . .1264.2.1Role of Intrinsic Defects. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1274.2.2Transport in Digital Ferromagnetic Structures. . . . . . . . . . . . . . . . .1274.3Clusters, Surfaces, and Interfaces. . . . . . . . . . . . . . . . . . . . . . . . .1284.3.1Fe Systems. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1284.3.2V(001) Surface. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1314.3.3Fe/c-SiFe/Fe Sandwiches and Multilayers. . . . . . . . . . . . . . . . . . . .1324.3.4Cobalt Valence Tautomers. . . . . . . . . . . . . . . . . . . . . . . . . . . . .1335Clathrates, Zeolites, and Minerals. . . . . . . . . . . . . . . . . . . . . . . .1345.1Clathrates. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1345.2Minerals and Zeolites. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1356Surfaces and Interfaces. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1396.1Clean Surfaces. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1396.1.1Liquid Si Surface. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1396.1.2Si(001). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1406.1.3FeSi(CsCl). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1406.2Adsorption on Metallic Surfaces. . . . . . . . . . . . . . . . . . . . . . . . .1416.2.1Doped C60Monolayers on Ag(111). . . . . . . . . . . . . . . . . . . . . . . .141
6.2.2H2O on Ag(111). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1426.2.3CO on Ni(111). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1436.2.4Metals on Metallic Surfaces. . . . . . . . . . . . . . . . . . . . . . . . . . . .1436.3Adsorption on Si Surfaces. . . . . . . . . . . . . . . . . . . . . . . . . . . . .1446.3.1Ba on Si(001). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1446.3.2Pb on Si(111). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1456.3.3C60on Si(111). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1466.3.4Si(557)-Au. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1476.4Surface-Tip Interactions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1486.5Interfaces. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1496.5.1SiO2/Si. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1496.5.2a-Al2O3(0001)/Al(111). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1507Low Dimensional Metals. . . . . . . . . . . . . . . . . . . . . . . . . . . . .1507.1Molybdenum and Tungsten Oxides and Bronzes. . . . . . . . . . . . . . . .1517.2Molecular Conductors. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1537.3Other Low Dimensional Systems. . . . . . . . . . . . . . . . . . . . . . . . .1568Nanostructured and Biological Systems. . . . . . . . . . . . . . . . . . . . .1579Conclusions and Outlook. . . . . . . . . . . . . . . . . . . . . . . . . . . . .159References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .160AbstractSIESTA was developed as an approach to compute the electronic properties andperform atomistic simulations of complex materials from first principles. Very large sys-tems, with an unprecedented number of atoms, can be studied while keeping the compu-tational cost at a reasonable level. The SIESTA code is freely available for the academiccommunity (), and this has made it a widely used tool for thestudy 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 theapplications in materials science to date.

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The Land, Band gap, Siesta, density functional theory

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