First-principles calculations of crystal field effects and absorption spectra for 3d ions in laser crystals

M. G. Brik

doi:10.1007/978-3-642-30838-3_6

First-principles calculations of crystal field effects and absorption spectra for 3d ions in laser crystals

M. G. Brik^*

^*Corresponding author for this work

University of Tartu

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research › peer-review

1 Citation (Scopus)

Abstract

Systematic studies of the energy level schemes absorption spectra for a large number of crystals doped with various 3d ions are discussed in details. Microscopic crystal field effects are analyzed by calculating the impurities energy levels at varying impurity ion - ligand distance, which allowed for finding the power dependence of the crystal field strength 10Dq on distance with subsequent estimations of the Stokes shift and local compressibility around impurity. All calculated results are compared with available experimental data.

Original language	English
Title of host publication	Optical Properties of 3d-Ions in Crystals
Subtitle of host publication	Spectroscopy and Crystal Field Analysis
Publisher	Springer-Verlag Berlin Heidelberg
Pages	203-250
Number of pages	48
Volume	9783642308383
ISBN (Electronic)	9783642308383
ISBN (Print)	3642308376, 9783642308376
DOIs	https://doi.org/10.1007/978-3-642-30838-3_6
Publication status	Published - 1 Aug 2013
Externally published	Yes

Keywords

atomic orbitals
charge transfer transitions
configuration interaction
crystal field
density functional theory
dirac equation
discrete variational multielectron (dvme) method
electron-vibrational interaction
First principles (ab initio) calculations
impurity ions
molecular orbitals
optical absorption spectra
slater determinants
xanes spectra

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10.1007/978-3-642-30838-3_6

Cite this

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title = "First-principles calculations of crystal field effects and absorption spectra for 3d ions in laser crystals",

abstract = "Systematic studies of the energy level schemes absorption spectra for a large number of crystals doped with various 3d ions are discussed in details. Microscopic crystal field effects are analyzed by calculating the impurities energy levels at varying impurity ion - ligand distance, which allowed for finding the power dependence of the crystal field strength 10Dq on distance with subsequent estimations of the Stokes shift and local compressibility around impurity. All calculated results are compared with available experimental data.",

keywords = "atomic orbitals, charge transfer transitions, configuration interaction, crystal field, density functional theory, dirac equation, discrete variational multielectron (dvme) method, electron-vibrational interaction, First principles (ab initio) calculations, impurity ions, molecular orbitals, optical absorption spectra, slater determinants, xanes spectra",

author = "Brik, \{M. G.\}",

note = "Publisher Copyright: {\textcopyright} Tsinghua University Press, Beijing and Springer-Verlag Berlin Heidelberg 2013. All rights are reserved.",

year = "2013",

month = aug,

day = "1",

doi = "10.1007/978-3-642-30838-3\_6",

language = "English",

isbn = "3642308376",

volume = "9783642308383",

pages = "203--250",

booktitle = "Optical Properties of 3d-Ions in Crystals",

publisher = "Springer-Verlag Berlin Heidelberg",

}

First-principles calculations of crystal field effects and absorption spectra for 3d ions in laser crystals. / Brik, M. G.
Optical Properties of 3d-Ions in Crystals: Spectroscopy and Crystal Field Analysis. Vol. 9783642308383 Springer-Verlag Berlin Heidelberg, 2013. p. 203-250.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research › peer-review

TY - CHAP

T1 - First-principles calculations of crystal field effects and absorption spectra for 3d ions in laser crystals

AU - Brik, M. G.

N1 - Publisher Copyright: © Tsinghua University Press, Beijing and Springer-Verlag Berlin Heidelberg 2013. All rights are reserved.

PY - 2013/8/1

Y1 - 2013/8/1

N2 - Systematic studies of the energy level schemes absorption spectra for a large number of crystals doped with various 3d ions are discussed in details. Microscopic crystal field effects are analyzed by calculating the impurities energy levels at varying impurity ion - ligand distance, which allowed for finding the power dependence of the crystal field strength 10Dq on distance with subsequent estimations of the Stokes shift and local compressibility around impurity. All calculated results are compared with available experimental data.

AB - Systematic studies of the energy level schemes absorption spectra for a large number of crystals doped with various 3d ions are discussed in details. Microscopic crystal field effects are analyzed by calculating the impurities energy levels at varying impurity ion - ligand distance, which allowed for finding the power dependence of the crystal field strength 10Dq on distance with subsequent estimations of the Stokes shift and local compressibility around impurity. All calculated results are compared with available experimental data.

KW - atomic orbitals

KW - charge transfer transitions

KW - configuration interaction

KW - crystal field

KW - density functional theory

KW - dirac equation

KW - discrete variational multielectron (dvme) method

KW - electron-vibrational interaction

KW - First principles (ab initio) calculations

KW - impurity ions

KW - molecular orbitals

KW - optical absorption spectra

KW - slater determinants

KW - xanes spectra

UR - https://www.scopus.com/pages/publications/84929545278

U2 - 10.1007/978-3-642-30838-3_6

DO - 10.1007/978-3-642-30838-3_6

M3 - Chapter

AN - SCOPUS:84929545278

SN - 3642308376

SN - 9783642308376

VL - 9783642308383

SP - 203

EP - 250

BT - Optical Properties of 3d-Ions in Crystals

PB - Springer-Verlag Berlin Heidelberg

ER -

First-principles calculations of crystal field effects and absorption spectra for 3d ions in laser crystals

Abstract

Keywords

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