### Abstract

We present a self-consistent electronic structure calculation method based on the exact muffin-tin orbitals (EMTO) theory developed by O.K. Andersen, O. Jepsen and G. Krier [in: V. Kumar, O.K. Andersen, A. Mookerjee (Eds.), Lectures on Methods of Electronic Structure Calculations, Word Scientific, Singapore, 1994, pp. 63-124] and O.K. Andersen, C. Arcangeli, R.W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen and I. Dasgupta [Mater. Res. Soc. Symp. Proc. 491 (1998) 3-34]. The EMTO theory can be considered as an improved screened KKR (Korringa-Kohn-Rostoker) method which is able to treat large overlapping potential spheres. Within the present implementation of the EMTO theory the one-electron equations are solved exactly using Green's function formalism, and Poisson's equation is solved within the spherical cell approximation (SCA). To demonstrate the accuracy of the SCA-EMTO method, test calculations have been carried out.

Original language | English |
---|---|

Pages (from-to) | 24-38 |

Number of pages | 15 |

Journal | Computational Materials Science |

Volume | 18 |

Issue number | 1 |

Publication status | Published - Jul 2000 |

### Fingerprint

### ASJC Scopus subject areas

- Materials Science(all)

### Cite this

*Computational Materials Science*,

*18*(1), 24-38.

**Application of the exact muffin-tin orbitals theory : The spherical cell approximation.** / Vitos, L.; Skriver, H. L.; Johansson, B.; Kollár, J.

Research output: Contribution to journal › Article

*Computational Materials Science*, vol. 18, no. 1, pp. 24-38.

}

TY - JOUR

T1 - Application of the exact muffin-tin orbitals theory

T2 - The spherical cell approximation

AU - Vitos, L.

AU - Skriver, H. L.

AU - Johansson, B.

AU - Kollár, J.

PY - 2000/7

Y1 - 2000/7

N2 - We present a self-consistent electronic structure calculation method based on the exact muffin-tin orbitals (EMTO) theory developed by O.K. Andersen, O. Jepsen and G. Krier [in: V. Kumar, O.K. Andersen, A. Mookerjee (Eds.), Lectures on Methods of Electronic Structure Calculations, Word Scientific, Singapore, 1994, pp. 63-124] and O.K. Andersen, C. Arcangeli, R.W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen and I. Dasgupta [Mater. Res. Soc. Symp. Proc. 491 (1998) 3-34]. The EMTO theory can be considered as an improved screened KKR (Korringa-Kohn-Rostoker) method which is able to treat large overlapping potential spheres. Within the present implementation of the EMTO theory the one-electron equations are solved exactly using Green's function formalism, and Poisson's equation is solved within the spherical cell approximation (SCA). To demonstrate the accuracy of the SCA-EMTO method, test calculations have been carried out.

AB - We present a self-consistent electronic structure calculation method based on the exact muffin-tin orbitals (EMTO) theory developed by O.K. Andersen, O. Jepsen and G. Krier [in: V. Kumar, O.K. Andersen, A. Mookerjee (Eds.), Lectures on Methods of Electronic Structure Calculations, Word Scientific, Singapore, 1994, pp. 63-124] and O.K. Andersen, C. Arcangeli, R.W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen and I. Dasgupta [Mater. Res. Soc. Symp. Proc. 491 (1998) 3-34]. The EMTO theory can be considered as an improved screened KKR (Korringa-Kohn-Rostoker) method which is able to treat large overlapping potential spheres. Within the present implementation of the EMTO theory the one-electron equations are solved exactly using Green's function formalism, and Poisson's equation is solved within the spherical cell approximation (SCA). To demonstrate the accuracy of the SCA-EMTO method, test calculations have been carried out.

UR - http://www.scopus.com/inward/record.url?scp=0002091571&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0002091571&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0002091571

VL - 18

SP - 24

EP - 38

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 1

ER -