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Investigation of the electronic structure of the SbSeBr cluster

100%

Audzijonis A., Gaigalas G., Žigas L., Pauliukas A., Šalkus B., Žaltauskas R., Kvedaravičius A., Čerškus A., Narušis J.

Open Physics

2008

vol. 6

issue 3

415-421

The energy levels of valence bands (VB) in SbSeBr crystals were calculated for investigation of the photoelectron emission spectra of A5B6C7 - type crystals. The molecular model of this crystal was used for calculation of VB by the Density Functional Theory (DFT) and Unrestricted Hartree - Fock (UHF) methods. The molecular cluster consisting of 20 molecules of SbSeBr was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB in the SbSeBr cluster were compared with experimental photoelectron emission spectra from VB of A5B6C7 - type crystals. The results of comparison clarify that the atomic vibrations are one of possible reasons for the smoother appearance of the experimental X-ray photoelectron spectrum (XPS).

Spin Hamiltonian Parameters for Co²⁺ Ions in PbMoO₄ Crystal - Interplay between the Fictitious Spin S'=1/2 and the Effective Spin S̃ =3/2

81%

Piwowarska D., Kaczmarek S., Gnutek P., Rudowicz C.

Acta Physica Polonica A

2017

vol. 132

issue 1

73-76

The interplay between the fictitious spin S' = 1/2 and the effective spin S̃=3/2 for Co²⁺(3d⁷) ions is considered. The available experimental data on the Ze g_{i}' factors for the two Co²⁺ complexes in PbMoO₄ obtained using the fictitious "spin" S'=1/2 description serve for determination of the Zeeman g_{i} factors corresponding to the effective spin S̃ =3/2. The second-rank zero-field splitting parameters D and E (S̃ = 3/2) are also indirectly determined from the experimental EMR data by employing the formulas arising from projection of the g_{i}(S̃=3/2) factors onto the g_{i}'(S' = 1/2) factors. The so-determined second-rank zero-field splitting parameters and g_{i}(S̃ = 3/2) factors will enable comparison with the respective quantities obtained in a subsequent paper using a combined modeling approach.

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1 Acta Physica Polonica A

1 Open Physics

1 2017

1 2008

1 Audzijonis A.

1 Gaigalas G.

1 Gnutek P.

1 Kaczmarek S.

1 Kvedaravičius A.

1 Narušis J.

1 Pauliukas A.

1 Piwowarska D.

1 Rudowicz C.

1 Čerškus A.

1 Šalkus B.

1 Žaltauskas R.

1 Žigas L.

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Investigation of the electronic structure of the SbSeBr cluster

Spin Hamiltonian Parameters for Co²⁺ Ions in PbMoO₄ Crystal - Interplay between the Fictitious Spin S'=1/2 and the Effective Spin S̃ =3/2