Abstract
The paper presents a recently developed full-potential linear muffin-tin orbital (FP-LMTO) method which does not require empty spheres and can calculate the forces accurately. Similar to previous approaches, this method uses numerical integration to calculate the matrix elements for the interstitial potential, which is the limiting step for any FP-LMTO approach. However, in order to reduce the numerical e.ort as far as possible, we use a newly introduced basis consisting of “augmented smooth Hankel functions” which play the role of the LMTO envelope functions. After presenting the basics of the approach, we report the results of numerical test for typical condensed-matter systems. The calculations show that good accuracy can be reached with an almost minimal basis set. These features of the method open the way to efficient molecular dynamics studies and simulated-annealing calculations to optimize structures while retaining the advantages of the LMTO method.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
O.K. Andersen, Phys. Rev. B 12, 3060 (1975).
P. Hohenberg and W. Kohn, Phys. Rev. 136, B6864 (1964); W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965); R.O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
D. Glötzel, B. Segall, and O.K. Andersen, Solid State Commun. 36, 403 (1980); A.K. McMahan, Phys. Rev. B 30, 5835 (1984).
R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
P.E. Blöchl, Phys. Rev. B 50, 17953 (1994).
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
K.H. Weyrich, Phys. Rev. B 37, 10269 (1988).
S.Y. Savrasov, Phys. Rev. B 54, 16470 (1996).
M. Methfessel, Phys. Rev. B 38, 1537 (1988); M. Methfessel, C.O. Rodriguez, and O.K. Andersen, Phys. Rev. B 40, 2009 (1989).
M. Methfessel and M. van Schilfgaarde, Phys. Rev. B 48, 4937 (1993).
M. Springborg and O.K. Andersen, J. Chem. Phys. 87, 7125 (1987).
E. Bott, Diplomarbeit, Technical University Darmstadt (1997); E. Bott, M. Methfessel, W. Krabs, and P.C. Schmidt, J. Math. Phys. 39, 3393 (1998).
G.B. Bachelet, D.R. Haman, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
M. Methfessel, NFP Manual (Institute for Semiconductor Physics, Frankfurt (Oder), 1997).
J. Harris, Phys. Rev. B 31, 1770 (1985); W.M.C. Foulkes and R. Haydock, Phys. Rev. B 39, 12 520 (1989).
P. Pulay, Mol. Phys. 17, 197 (1969).
A. Dal Corso and R. Resta, Phys. Rev. B 50, 4327 (1994).
C.-Y. Yeh, Z. W. Lu, S. Froyen and A. Zunger, Phys. Rev. B 46, 10086 (1992).
K. Osamura, S. Naka and Y. Murakami, J. Appl. Phys. 46, 3432 (1975).
S. Strite, D. Chandrasekhar, D. J. Smith, J. Sariel, N. Teraguchi and H. Morkoç, J. Crys. Growth 127, 204 (1993).
H. Morkoç, S. Strite, G. B. Gao, M. E. Lin, B. Sverdlov and M. Burns, J. Appl. Phys. 76, 1363 (1994).
P. Petrov, E. Mojab, R. C. Powell and J. E. Greene Appl. Phys. Lett. 60 2491(1992).
M. J. Paisley, Z. Sitar, J. B. Posthill and R. F. Davis, J. Vac. Sci. Technol. A7 1701 (1989).
S. Strite, J. Ruan, Z. Li, A. Salvador, H. Chen D. J. Smith, W. Y. Choyke and H. Morkoç, J. Vac. Sci. Technol. B 9, 1924 (1991).
R. C. Powell, G. A. Tomasch, Y.-W. Kim, J. A. Thornton and J. E. Green, Mater. Res. Soc. Symp. Proc. 162, 525 (1990).
T. Lei, M. Fanciulli, R. J. Molnar, T. D. Moustakas, R. J. Graham and J. Scanlon, Appl. Phys. Lett. 59, 944 (1991).
M. Mizuta, S. Fujieda, Y. Matsumoto and T. Kawamura, Jpn. J. Appl. Phys. 25, L945 (1986).
H. Schulz and K. H. Thiemann, Sol. State Commun. 23, 815 (1977).
M. van Schilfgaarde, A. Sher and A.-B. Chen “Theory of AlN, GaN, InN and Their Alloys,” J. Crystal Growth 178, 8 (1997).
S.-H.-Wei, private communication.
A. F. Wright and J. S. Nelson, Phys. Rev. B51, 7866 (1995); A. F. Wright and J. S. Nelson, Phys. Rev. B50, 2159 (1994).
U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse, Thesis, Technische Universität Wien 1993; G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15-50 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B54, 11169 (1996).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1999 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Methfessel, M., van Schilfgaarde, M., Casali, R.A. (1999). A Full-Potential LMTO Method Based on Smooth Hankel Functions. In: Dreyssé, H. (eds) Electronic Structure and Physical Properies of Solids. Lecture Notes in Physics, vol 535. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-46437-9_3
Download citation
DOI: https://doi.org/10.1007/3-540-46437-9_3
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-67238-8
Online ISBN: 978-3-540-46437-2
eBook Packages: Springer Book Archive