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1
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X-Ray Absorption Near Edge Spectra for CdTe - Theoretical Study

100%
Oleszkiewicz J., Markowski R., Kisiel A.
Acta Physica Polonica A
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1992
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vol. 82
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issue 2
323-328
EN
The theoretical band structure of the CdTe was calculated using conventional, ab initio, self-consistent, relativistic LMTO method. The projected density of states and the dielectric function were produced within the local density approximation. Spin-orbit coupling was included in the perturbation approach. X-ray absorption spectra for the Cd L_{1,3}- and Te L_{1,3}-edges were calculated and the results compared with experimental data. The teoretical results were obtained from the calculations with inclusion of k-dependent transition matrix elements, spin-orbit coupling, extended set of basis functions and finite lifetime of initial and final states. They were compared with other calculations which use common constant matrix element approximation. The work presents final conclusion concerning validity of using constant matrix element approximation within one-electron scheme.
2
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Theoretical Study of Optical and XANES Spectra for CdTe within the k-dependent Matrix Element Approach

100%
Markowski R., Oleszkiewicz J., Kisiel A.
Acta Physica Polonica A
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1992
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vol. 82
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issue 5
785-788
EN
The reflectivity and X-ray absorption near-edge structure spectra for CdTe were calculated with the inclusion of the transition matrix elements from band structure obtained within self-consistent, relativistic linear muffin tin orbital method. The results were compared with experimental data for the case of CdTe and with our previous calculations.
3
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The Influence of the Dipol Transition Matrix Element on the XANES and Optical Spectra for CdTe

100%
Markowski R., Oleszkiewicz J., Kisiel A.
Acta Physica Polonica A
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1991
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vol. 80
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issue 3
369-372
EN
The reflectivity and X-ray absorption near-edge spectra (XANES) for CdTe have been calculated with inclusion of the transition matrix element from band structure obtained from self-consistent linear muffin-tin-orbital (LMTO) method. The result has been compared with experimental data for the case of CdTe.
4
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X-Ray Absorption Near Edge Structure Analysis of HgMnSe, HgFeSe and HgTeSe

88%
Burattini E., Kisiel A., Markowski R., Dalba G., Giriat W.
Acta Physica Polonica A
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1993
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vol. 83
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issue 1
107-114
EN
Experimental studies of the Se K X-ray absorption edges have been carried out in HgTe_{0.5}Se_{0.5}, Hg_{0.8}Mn_{0.2}Se and Hg_{0.9}Fe_{0.1}Se. A comparison is made for Hg_{0.5}Mn_{0.5}Se and Hg_{0.5}Fe_{0.5}Se theoretical results obtained by the self-consistent, semi-relativistic LMTO method within the LD approximation. Small differences of Se K edge XANES have been shown for HgTeSe and HgSe in contrary to evident differences for HgMnSe and HgFeSe. This behaviour of the absorption Se K edges is related to significant, hybridized contribution of the 3d and 4s Mn or Fe unoccupied states. The maximal contributions of the hybridized bands of the hypothetic zinc-blende MnSe or FeSe were estimated using the virtual crystal model. These maximal contributions are situated at about 6 eV and 17 eV in zinc-blende MnSe and at -0.8 eV and 5.5 eV in zinc-blende FeSe. For HgFeSe apart from the evidence of the strongly localized resonant donor (empty for low Fe concentrations) the complementary hybridized contribution of Fe 3d empty states also situated around the conduction band minimum should be taken into consideration.
5
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The XANES K-Edge Spectra for HgMnSe and HgFeSe

76%
Kisiel A., Oleszkiewicz J., Goniakowski J., Markowski R., Burattini E., Dalba G., Rocca F.
Acta Physica Polonica A
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1991
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vol. 80
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issue 3
373-376
EN
X-ray absorption near-edge structure for Hg_{1-x}Mn_{x}Se and Hg_{1-x}Fe_{x}Se was studied with the use of synchrotron radiation. The self-consistent, semirelativistic LMTO method within the LD approximation was used to calculate electronic band structure and K-edge spectra of these semimagnetic semiconductors. The theoretical results for X-ray absorption spectra were compared with experimental data.
6
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Electronic Structure of Zinc-Blende Zn_{0.5}V_{0.5}Se: Theoretical Study

64%
Markowski R., Hołda A., Dębowska D., Kisiel A., Zimnal-Starnawska M., Piacentini M., Zema N., Lama F.
Acta Physica Polonica A
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1995
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vol. 88
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issue 5
1023-1027
EN
In this paper we present a comprehensive study of electronic structure of Zn_{0.5}V_{0.5}Se from the theoretical point of view. Partial and total density of states for spin-polarized antiferromagnetic phase of Zn_{0.5}V_{0.5}Se as well as schematic layouts of the bands have been obtained using the ab initio self-consistent semirelativistic linear muffin-tin orbital method.
7
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Electronic Structure of Zinc-Blende Zn_{0.5}Co_{0.5}Se: Theoretical Study

64%
Hołda A., Markowski R., Dębowska D., Kisiel A., Zimnal-Starnawska M., Piacentini M., Zema N., Lama F.
Acta Physica Polonica A
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1996
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vol. 90
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issue 4
817-820
EN
In this paper we present partial densities of states for spin-polarized antiferromagnetic phase of Zn_{0.5}Co_{0.5}Se as well as schematic layouts of the bands, obtained using the ab initio self-consistent semi-relativistic linear muffin tin orbital method. We also present, from theoretical point of view, the analysis of influence of the transition metal cobalt on the electronic structure of a pure ZnSe.
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