### Abstract

Because of the variational character of the most of the modern band structure calculation methods, including LMTO, the calculated electron energies are much more accurate than the wave functions. This affects greatly the optical matrix elements calculations. We investigated the problem of the accurate calculation of the matrix elements in the frameworks of usual band structure methods, basing on the continuity equation for the charge density operator. We have derived an analytical expression for corrections to the common-used formulas for the optical matrix elements. These allow to compute the matrix elements with the same accuracy as the band structure so that the intraband matrix elements are exactly equal to the band electron velocities. A specific prescription is proposed for the optical matrix elements calculation in the frameworks of the LMTO method. The imagine parts of the dielectric functions are calculated for Cu and Pd in the energy range 0.1-20 eV, which agree well with available experimental data.

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

Pages (from-to) | 263-270 |

Number of pages | 8 |

Journal | Zeitschrift für Physik B Condensed Matter |

Volume | 53 |

Issue number | 4 |

DOIs | |

Publication status | Published - 1 Dec 1983 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials

### Cite this

*Zeitschrift für Physik B Condensed Matter*,

*53*(4), 263-270. https://doi.org/10.1007/BF01436288

**Calculations of the optical properties of metals by LMTO method.** / Uspenski, Yu A.; Maksimov, E. G.; Rashkeev, Sergey; Mazin, I. I.

Research output: Contribution to journal › Article

*Zeitschrift für Physik B Condensed Matter*, vol. 53, no. 4, pp. 263-270. https://doi.org/10.1007/BF01436288

}

TY - JOUR

T1 - Calculations of the optical properties of metals by LMTO method

AU - Uspenski, Yu A.

AU - Maksimov, E. G.

AU - Rashkeev, Sergey

AU - Mazin, I. I.

PY - 1983/12/1

Y1 - 1983/12/1

N2 - Because of the variational character of the most of the modern band structure calculation methods, including LMTO, the calculated electron energies are much more accurate than the wave functions. This affects greatly the optical matrix elements calculations. We investigated the problem of the accurate calculation of the matrix elements in the frameworks of usual band structure methods, basing on the continuity equation for the charge density operator. We have derived an analytical expression for corrections to the common-used formulas for the optical matrix elements. These allow to compute the matrix elements with the same accuracy as the band structure so that the intraband matrix elements are exactly equal to the band electron velocities. A specific prescription is proposed for the optical matrix elements calculation in the frameworks of the LMTO method. The imagine parts of the dielectric functions are calculated for Cu and Pd in the energy range 0.1-20 eV, which agree well with available experimental data.

AB - Because of the variational character of the most of the modern band structure calculation methods, including LMTO, the calculated electron energies are much more accurate than the wave functions. This affects greatly the optical matrix elements calculations. We investigated the problem of the accurate calculation of the matrix elements in the frameworks of usual band structure methods, basing on the continuity equation for the charge density operator. We have derived an analytical expression for corrections to the common-used formulas for the optical matrix elements. These allow to compute the matrix elements with the same accuracy as the band structure so that the intraband matrix elements are exactly equal to the band electron velocities. A specific prescription is proposed for the optical matrix elements calculation in the frameworks of the LMTO method. The imagine parts of the dielectric functions are calculated for Cu and Pd in the energy range 0.1-20 eV, which agree well with available experimental data.

UR - http://www.scopus.com/inward/record.url?scp=0005047830&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0005047830&partnerID=8YFLogxK

U2 - 10.1007/BF01436288

DO - 10.1007/BF01436288

M3 - Article

VL - 53

SP - 263

EP - 270

JO - Zeitschrift fur Physik B-Condensed Matter

JF - Zeitschrift fur Physik B-Condensed Matter

SN - 0722-3277

IS - 4

ER -