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1

Transition Metal Ions in Semiconductors: LDA, LDA+U, and Experiment

100%

Zakrzewski T., Bogusławski P.

Acta Physica Polonica A

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2015

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vol. 127

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issue 2

321-323

EN

Electronic structure of Cr, Mn, Fe, and Co transition metal (TM) ions in GaN and AlN was calculated within generalized gradient approximation and GGA+U. The +U term was considered as a free parameter with 0 < U < 5 eV. Comparison with available data for intracenter optical transitions for Fe and Mn shows that good agreement is obtained for values of U smaller than 1 eV.

2

Impact of Exchange-Correlations Effects (+U Corrections) on the Energy Levels of Mn and Fe Impurities in GaN and AlN: A Comparison with Experiment

100%

Zakrzewski T., Bogusławski P.

Acta Physica Polonica A

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2013

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vol. 124

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issue 5

898-900

EN

Electronic structure of Mn and Fe impurities in GaN and AlN are calculated within the density functional theory in the generalized gradient approximation without and with the +U corrections. The comparison with the available experimental data shows that the results obtained with U = 0 are in good agreement with experiment. Inclusion of +U corrections makes the agreement worse.

3

Improvement Of Tools Durability By Application Of Hybrid Layer Of Nitrided/PECVD Coating.

71%

Gronostajski Z., Kaszuba M., Paschke H., Zakrzewski T., Rogaliński G.

Archives of Metallurgy and Materials

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2015

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issue 3

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2 Acta Physica Polonica A

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3 Zakrzewski T.

2 Bogusławski P.

1 Gronostajski Z.

1 Kaszuba M.

1 Paschke H.

1 Rogaliński G.

Transition Metal Ions in Semiconductors: LDA, LDA+U, and Experiment

Impact of Exchange-Correlations Effects (+U Corrections) on the Energy Levels of Mn and Fe Impurities in GaN and AlN: A Comparison with Experiment

Improvement Of Tools Durability By Application Of Hybrid Layer Of Nitrided/PECVD Coating.