First-Principles Investigation of Paramagnetic Centers in P2 O5 Based Glasses

Luigi Giacomazzi; Layla Martin-Samos; Nicolas Richard; Matjaz Valant; Nadege Ollier

doi:10.1109/SISPAD.2019.8870486

First-Principles Investigation of Paramagnetic Centers in P₂ O₅ Based Glasses

Luigi Giacomazzi
, Layla Martin-Samos
, Nicolas Richard
, Matjaz Valant
, Nadege Ollier

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

Abstract

We present a first-principles investigation of paramagnetic centers in P₂ O₅ based on the calculation of electron paramagnetic resonance (EPR) parameters (g-Tensor and Fermi contacts). Calculations of the EPR parameters for the P₁ configuration in crystalline o'(P₂ O₅) support the previous attribution of the P₁ to a P-defect structurally analogous to the Si-{E'} center. As far as concerns the P₁ center in glassy P₂ O₅, the present work suggests the possible occurrence of another configuration besides the analogue of the Si-{E'} center. Such an alternative P₁ center configuration is likely to be relevant for those P₂ O₅ based glasses featuring a considerable fraction of Q₁ and Q₂ tetrahedral units besides the Q₃ unit which dominates the structure of pure P₂ O₅.

Original language	English
Title of host publication	Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019
Editors	Francesco Driussi
Publisher	Institute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)	9781728109404
DOIs	https://doi.org/10.1109/SISPAD.2019.8870486
Publication status	Published - 1 Sept 2019
Externally published	Yes
Event	24th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019 - Udine, Italy Duration: 4 Sept 2019 → 6 Sept 2019

Publication series

Name	International Conference on Simulation of Semiconductor Processes and Devices, SISPAD
Volume	2019-September

Conference

Conference	24th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019
Country/Territory	Italy
City	Udine
Period	4/09/19 → 6/09/19

Keywords

P1 center
P2O5
Si-E' center
first-principles

Access to Document

10.1109/SISPAD.2019.8870486

Cite this

Giacomazzi, L., Martin-Samos, L., Richard, N., Valant, M., & Ollier, N. (2019). First-Principles Investigation of Paramagnetic Centers in P₂ O₅ Based Glasses. In F. Driussi (Ed.), Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019 Article 8870486 (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD; Vol. 2019-September). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/SISPAD.2019.8870486

Giacomazzi, Luigi ; Martin-Samos, Layla ; Richard, Nicolas et al. / First-Principles Investigation of Paramagnetic Centers in P₂ O₅ Based Glasses. Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019. editor / Francesco Driussi. Institute of Electrical and Electronics Engineers Inc., 2019. (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD).

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title = "First-Principles Investigation of Paramagnetic Centers in P2 O5 Based Glasses",

abstract = "We present a first-principles investigation of paramagnetic centers in P2 O5 based on the calculation of electron paramagnetic resonance (EPR) parameters (g-Tensor and Fermi contacts). Calculations of the EPR parameters for the P1 configuration in crystalline o'(P2 O5) support the previous attribution of the P1 to a P-defect structurally analogous to the Si-\{E'\} center. As far as concerns the P1 center in glassy P2 O5, the present work suggests the possible occurrence of another configuration besides the analogue of the Si-\{E'\} center. Such an alternative P1 center configuration is likely to be relevant for those P2 O5 based glasses featuring a considerable fraction of Q1 and Q2 tetrahedral units besides the Q3 unit which dominates the structure of pure P2 O5.",

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author = "Luigi Giacomazzi and Layla Martin-Samos and Nicolas Richard and Matjaz Valant and Nadege Ollier",

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Giacomazzi, L, Martin-Samos, L, Richard, N, Valant, M & Ollier, N 2019, First-Principles Investigation of Paramagnetic Centers in P₂ O₅ Based Glasses. in F Driussi (ed.), Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019., 8870486, International Conference on Simulation of Semiconductor Processes and Devices, SISPAD, vol. 2019-September, Institute of Electrical and Electronics Engineers Inc., 24th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019, Udine, Italy, 4/09/19. https://doi.org/10.1109/SISPAD.2019.8870486

First-Principles Investigation of Paramagnetic Centers in P₂ O₅ Based Glasses. / Giacomazzi, Luigi; Martin-Samos, Layla; Richard, Nicolas et al.
Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019. ed. / Francesco Driussi. Institute of Electrical and Electronics Engineers Inc., 2019. 8870486 (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD; Vol. 2019-September).

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

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AU - Ollier, Nadege

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N2 - We present a first-principles investigation of paramagnetic centers in P2 O5 based on the calculation of electron paramagnetic resonance (EPR) parameters (g-Tensor and Fermi contacts). Calculations of the EPR parameters for the P1 configuration in crystalline o'(P2 O5) support the previous attribution of the P1 to a P-defect structurally analogous to the Si-{E'} center. As far as concerns the P1 center in glassy P2 O5, the present work suggests the possible occurrence of another configuration besides the analogue of the Si-{E'} center. Such an alternative P1 center configuration is likely to be relevant for those P2 O5 based glasses featuring a considerable fraction of Q1 and Q2 tetrahedral units besides the Q3 unit which dominates the structure of pure P2 O5.

AB - We present a first-principles investigation of paramagnetic centers in P2 O5 based on the calculation of electron paramagnetic resonance (EPR) parameters (g-Tensor and Fermi contacts). Calculations of the EPR parameters for the P1 configuration in crystalline o'(P2 O5) support the previous attribution of the P1 to a P-defect structurally analogous to the Si-{E'} center. As far as concerns the P1 center in glassy P2 O5, the present work suggests the possible occurrence of another configuration besides the analogue of the Si-{E'} center. Such an alternative P1 center configuration is likely to be relevant for those P2 O5 based glasses featuring a considerable fraction of Q1 and Q2 tetrahedral units besides the Q3 unit which dominates the structure of pure P2 O5.

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BT - Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019

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Giacomazzi L, Martin-Samos L, Richard N, Valant M, Ollier N. First-Principles Investigation of Paramagnetic Centers in P₂ O₅ Based Glasses. In Driussi F, editor, Proceedings of 2019 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019. Institute of Electrical and Electronics Engineers Inc. 2019. 8870486. (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD). doi: 10.1109/SISPAD.2019.8870486