Hostname: page-component-8448b6f56d-gtxcr Total loading time: 0 Render date: 2024-04-16T12:53:29.594Z Has data issue: false hasContentIssue false
  • English
  • Français

Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

Published online by Cambridge University Press:  31 January 2011

Jürgen Hafner ,
Christopher Wolverton  and
Gerbrand Ceder

Abstract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials and processes on an atomistic level. The interactions between atoms and electrons are governed by the laws of quantum mechanics; hence, accurate and efficient techniques for solving the basic quantum-mechanical equations for complex many-atom, many-electron systems must be developed. Density functional theory (DFT) marks a decisive breakthrough in these efforts, and in the past decade DFT has had a rapidly growing impact not only on fundamental but also industrial research. This article discusses the fundamental principles of DFT and the highly efficient computational tools that have been developed for its application to complex problems in materials science. Also highlighted are state-of-the-art applications in many areas of materials research, such as structural materials, catalysis and surface science, nanomaterials, and biomaterials and geophysics.

Keywords

computationdensity functional theorymodelingnanoscalesimulation
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 9 , September 2006 , pp. 659 - 668
Copyright
Copyright © Materials Research Society 2006

References

1Hohenberg, P. and Kohn, W.Phys. Rev. B 136 (1964) p.864; W. Kohn and L.J., Sham Phys. Rev. A 140 (1964) p.1133.CrossRefGoogle Scholar
2Aydinol, M.K.Kohan, A.F. and Ceder, G.J.Power Sources 68 (1997) p.664.CrossRefGoogle Scholar
3Dreizler, R.M. and Gross, E.K.U.Density Functional Theory (Springer, Berlin, 1990).CrossRefGoogle Scholar
4Martin, R.M.Electronic Structure Theory: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, UK, 2004).CrossRefGoogle Scholar
5Perdew, J.P. and Schmidt, K. in Density Functional Theory and its Application to Materials, edited by Doren, V. van, Alsenoy, C. van, and Geerlings, P. (American Institute of Physics, Melville, NY, 2001) p.1.Google Scholar
6Perdew, J.P.Chevary, J.A.Vosko, S.H.Jackson, K.A., Pederson, M.R.Singh, D.J. and Fiolhais, C.Phys. Rev. B 46 (1992) p.6671.CrossRefGoogle Scholar
7Perdew, J.P.Burke, K. and Ernzerhof, M.Phys. Rev. Lett. 77 (1996) p.3865.CrossRefGoogle Scholar
8Tao, J.Perdew, J.P.Staroverov, V.N. and Scuseria, G.E., Phys. Rev. Lett. 91 146401 (2003).CrossRefGoogle Scholar
9Perdew, J.P.Ernzernhof, M. and Burke, K.J.Chem. Phys. 105 (1996) p.9982.CrossRefGoogle Scholar
10Heyd, J.Scuseria, G.E. and Ernzerhof, M.J.Chem. Phys. 118 (2003) p.8207.CrossRefGoogle Scholar
11Moroni, E.G.Kresse, G.Hafner, J. and Furthmüller, J., Phys. Rev. B 56 (1997) p. 15629.CrossRefGoogle Scholar
12Gross, A.Surf. Sci. Rep. 32 (1998) p.291.CrossRefGoogle Scholar
13Staroverov, V.N.Scuseria, G.E.Tao, J. and Perdew, J.P.Phys. Rev. B 69 075102 (2004).CrossRefGoogle Scholar
14Paier, J.Hirschl, R.Marsman, M. and Kresse, G.J.Chem. Phys. 122 234102 (2005).CrossRefGoogle Scholar
15Soler, J.M.Artacho, E.Gale, J.D.Garcia, A.Junquera, J.Ordejon, P. and Sanchez-Portal, D., J. Phys.: Condens. Matter 14 (2002) p.2745.Google Scholar
16Krajewski, F.R. and Parrinello, M.Phys. Rev. B 71 233105 (2005).CrossRefGoogle Scholar
17Skylaris, C.Haynes, P.D.Mostofi, A.A. and Payne, M.C.J.Chem. Phys. 122 084119 (2005).CrossRefGoogle Scholar
18Troullier, N. and Martins, J.L.Phys. Rev. B 43 (1991) p.1993.CrossRefGoogle Scholar
19Vanderbilt, D.Phys. Rev. B 41 (1990) p.7892; G. Kresse and J.Hafner, J.Phys.: Condens. Matter 6 (1994) p.8245.CrossRefGoogle Scholar
20Blöchl, P.E., Phys. Rev. B 50 (1994) p. 17953.CrossRefGoogle Scholar
21Kresse, G. and Joubert, D.Phys. Rev. B 59 (1999) p.1758.CrossRefGoogle Scholar
22Deaven, D.M. and Ho, K.M.Phys. Rev. Lett. 75 (1995) p.288.CrossRefGoogle Scholar
23Oganov, A.R.Glass, C.W. and Ono, S.Earth Planet. Sci. Lett. 241 (2006) p.95.CrossRefGoogle Scholar
24LePage, Y. and Saxe, P.Phys. Rev. B 63 174103 (2001).CrossRefGoogle Scholar
25Cerny, M.Pokluda, J., Ŝob, M., Ŝandera, M. P., Phys. Rev. B 67 035116 (2003).CrossRefGoogle Scholar
26Kresse, G.Furthmüller, J., and Hafner, J.Europhys. Lett. 32 (1995) p.729.CrossRefGoogle Scholar
27Gianozzi, P.Gironcoli, S. de, Pavone, P. and Baroni, S.Phys. Rev. B 43 (1991) p.7231.CrossRefGoogle Scholar
28Kresse, G.Schmid, M.Napetschnig, E.Shishkin, M.Köhler, L., and Varga, P.Science 308 (2005) p.1440.CrossRefGoogle Scholar
29Hammer, B.Top. Catal. 37 (2006) p.3.CrossRefGoogle Scholar
30Hafner, J.Benco, L. and Bucko, T.Top. Catal. 37 (2006) p.41.CrossRefGoogle Scholar
31Gajdos, M.Hummer, K.Kresse, G.Furth-müller, J., and Bechstedt, F.Phys. Rev. B 73 045112 (2006).CrossRefGoogle Scholar
32Vanderbilt, D.Ferroelectrics 301 (2004) p. 9.CrossRefGoogle Scholar
33Hamann, D.R.Rabe, K.M. and Vanderbilt, D.Phys. Rev. B 72 033102 (2005).CrossRefGoogle Scholar
34Pickard, C.J. and Mauri, F.Phys. Rev. B 63 245101 (2001).CrossRefGoogle Scholar
35Hofer, W.A.Foster, A.S. and Shluger, A.L.Rev. Mod. Phys. 75 (2003) p.1287.CrossRefGoogle Scholar
36Hobbs, D.Kresse, G. and Hafner, J.Phys. Rev. B 62 (2000) p.11556.CrossRefGoogle Scholar
37Kudrnovsky, J.Drchal, V.Blaas, C.Wein-berger, P., Truek, I. and Bruno, P.Phys. Rev. B 62 (2000) p.15084.CrossRefGoogle Scholar
38Stokbro, K.Taylor, J.Brandbyge, M. and Ordejon, P.Ann. N.Y. Acad. Sci. 1006 (2003) p.212.CrossRefGoogle Scholar
39Sheng, H.W.Luo, W.K.Alamgir, F.M.Bai, J.M. and Ma, E.Nature 439 (2006) p.419.CrossRefGoogle Scholar
40Fontaine, D. de, Solid State Physics, Vol. 47, edited by Ehrenreich, H. and Turnbull, D. (Academic Press, New York, 1994) p.33.Google Scholar
41Wang, J.W.Wolverton, C.Müller, S., Liu, Z.K. and Chen, L.Q.Acta Mater. 53 (2005) p.2759.CrossRefGoogle Scholar
42Wei, S.H.Ferreira, L.G.Bernard, J.E. and Zunger, A.Phys. Rev. B 42 (1990) p.9622.CrossRefGoogle Scholar
43Ceder, G.Science 280 (1998) p.1099.CrossRefGoogle Scholar
44Wolverton, C.Yan, X.-Y.Vijayaraghavan, R. and Ozolins, V.Acta Mater. 50 (2002) p.2187.CrossRefGoogle Scholar
45Vaithyanathan, V.Wolverton, C. and Chen, L.Q.Acta Mater. 52 (2004) p.2973.CrossRefGoogle Scholar
46Sierka, M. and Sauer, J.J. Chem. Phys. 112 (2000) p.6983.CrossRefGoogle Scholar
47Csanyi, G.Albaret, T.Payne, M.C. and Vita, A. De, Phys. Rev. Lett. 93 175503 (2004).CrossRefGoogle Scholar
48Dellago, C.D.Bolhuis, P.G.Cajka, F.S. and Chandler, D.J. Chem. Phys. 108 (1998) p. 1964.CrossRefGoogle Scholar
49Hass, K.C.Schneider, W.F.Curioni, A. and Andreoni, W.Science 282 (1998) p.265.CrossRefGoogle Scholar
50Montalenti, F.Sorensen, M.R. and Voter, A.F.Phys. Rev. Lett. 87 126101 (2001).CrossRefGoogle Scholar
51Laio, A. and Parrinello, M.Proc. Natl. Acad. Sci. USA 99 (2002) p.12562.CrossRefGoogle Scholar
52Hao, S.Liu, W.K.Moran, B.Vernery, F. and Olson, G.B.Computer Methods in Appl. Mechan. Eng. 193 (2004) p.1865.CrossRefGoogle Scholar
53Mokaya, R. and Poliakoff, M.Nature 437 (2005) p.1243.CrossRefGoogle Scholar
54Bucko, T.Hafner, J. and Benco, L.J. Phys. Chem. A 108 (2004) p.388.Google Scholar
55Burkert, T.Nordström, L., Eriksson, O. and Heinonen, O.Phys. Rev. Lett. 93 (2004) p.27203.CrossRefGoogle Scholar
56Andersson, G.Burkert, T.Warnicke, P.Björck, M., Sanyal, B.Chacon, C.Zlotea, C.Nordström, L., Nordblad, P. and Eriksson, O.Phys. Rev. Lett. 96 037205 (2006).CrossRefGoogle Scholar
57Böhringer, M., Morgenstern, K.Schneider, W.D.Berndt, R.Mauri, F.Vita, A. De, and Car, R.Phys. Rev. Lett. 83 (1999) p.324.CrossRefGoogle Scholar
58Sugihara, M.Buss, V.Entel, P. and Hafner, J., J.Phys. Chem. B 108 (2004) p.3673.CrossRefGoogle Scholar
59Röhrig, U.F., Guidoni, L. and Röthlis-berger, U., Chem. Phys. Chem. 6 (2005) p.1836.CrossRefGoogle Scholar
60Morgan, D.Ceder, G. and Curtarolo, S.Meas. Sci. Technol. 16 (2005) p.296.CrossRefGoogle Scholar
61Curtarolo, S.Morgan, D.Persson, K.Rodgers, J. and Ceder, G.Phys. Rev. Lett. 91 135503 (2003).CrossRefGoogle Scholar
62Johannesson, G.H.Bligaard, T.Ruban, A.V.Skriver, H.L.Jacobsen, K.W. and Nørskov, J.K., Phys. Rev. Lett. 88 255506 (2002).CrossRefGoogle Scholar
63Fleszar, A. and Hanke, W.Phys. Rev. B 71 045207 (2005).CrossRefGoogle Scholar
64Rohrbach, A.Hafner, J. and Kresse, G.Phys. Rev. B 70 125426 (2004).CrossRefGoogle Scholar
65Georges, A.Kotliar, G.Krauth, W. and Rozenberg, M.J.Rev. Mod. Phys. 68 (1996) p.13.CrossRefGoogle Scholar
66Reboredo, F.A. and Williamson, A.J.Phys. Rev. B 71 121105 (2005).CrossRefGoogle Scholar