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Elaheh Mohebbi. “Physical Properties of VO2(B) Polymorph Using the Projector-Augmented Wave Method: Performance of PBEsol and Hybrid HSE Functional”. Has been selected as speaking in the Ischia Summer Modeling 2022 Challenges of Molecular Sciences towards 2030 Seotenber 05-07 Ischia, Italy

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Authors: Elaheh Mohebbi.

\n

Title: “Physical Properties of VO2(B) Polymorph Using the Projector-Augmented Wave Method: Performance of PBEsol and Hybrid HSE Functional”.

\n

Conference information: The goal of this conference is to provide a platform to exchange ideas and promote collaborations within the community of theoretically oriented chemists related to the major challenges of molecular sciences in the next ten years. This event is especially focused on the interplay of new ideas and new technologies in shaping the future of molecular sciences covering a very broad range including, inter alia, astrochemistry, environmental chemistry, material and life sciences. The format will be very informal and includes several lectures by leading experts in different fields and broad general discussions.

\n

A number of short oral contributions have been selected among those submitted by registered participants for a specific session on September 7th afternoon. One of these is “Physical Properties of VO2(B) Polymorph Using the Projector-Augmented Wave Method: Performance of PBEsol and Hybrid HSE Functional”!

\n

Date/Place: \tMonday 05 September 2022, Hotel Continental Terme, Via Michele Mazzella, 70 Ischia (NA), Italy

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Website of the event: https://www.sns.it/en/node/86959

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Admin

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Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni and Emiliano Laudadio. “Insights into first-principles characterization of the monoclinic VO2(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties”. Published 09 Aug 2022

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Authors: Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni and Emiliano Laudadio.

\n

Title: “Insights into first-principles characterization of the monoclinic VO2(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties”.

\n

Abstract: We have studied the structural, electronic, magnetic, and optical properties of the VO2(B) polymorph using first-principles calculations based on density functional theory (DFT). This polymorph was found to display four optimized structures namely VO2(B)PP, VO2(B)LP, VO2(B)PPD, and VO2(B)LPD using the generalized gradient approximation (GGA) PBE exchange-correlation functional by including/excluding van der Waals interaction. Our derivation provides a theoretical justification for adding an on-site Coulomb U value in the conventional DFT calculations to allow a direct comparison of the two methods. We predicted a zero bandgap of the VO2(B) structure based on GGA/PBE. However, by GGA/PBE + U, we found accurate bandgap values of 0.76, 0.66, and 0.70 eV for VO2(B)PP, VO2(B)LP, and VO2(B)PPD, respectively. The results obtained from DFT + U were accompanied by a structural transition from the metallic to semiconductor property. Here, we verified the non-magnetic characteristic of the monoclinic VO2(B) phase with some available experimental and theoretical data. However, the debate on the magnetic property of this polymorph remains unresolved. Imaginary and real parts of the dielectric function, as computed with the GGA/PBE functional and the GGA/PBE + U functional, were also reported. The first absorption peaks of all considered geometries in the imaginary part of the dielectric constants indicated that the VO2(B) structure could perfectly absorb infrared light. The computed static dielectric constants with positive values, as derived from the optical properties, confirmed the conductivity of this material. Among the four proposed geometries of VO2(B) in this study, the outcomes obtained by VO2(B)PPD reveal good results owing to the excellent consistency of its bandgap, magnetic and optical properties with other experimental and theoretical observations. The theoretical framework in our study will provide useful insight for future practical applications of the VO2(B) polymorph in electronics and optoelectronics.

\n

A number of short oral contributions have been selected among those submitted by registered participants for a specific session on September 7th afternoon. One of these is “Physical Properties of VO2(B) Polymorph Using the Projector-Augmented Wave Method: Performance of PBEsol and Hybrid HSE Functional”!

\n

Publication Date: 09 Aug 2022

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Link to publication: https://doi.org/10.1039/d2na00247g

"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"

Admin

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Eleonora Pavoni, Elaheh Mohebbi, Luca Pierantoni, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio. “Exploring the effect of Yttrium as dopant agent in HfO2 polymorphs: a DFT based study”. IEEE International Conference on Nanotechnology 2022 (NANO2022) July 04-08 Palma de Mallorca, Spain

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Authors: Eleonora Pavoni, Elaheh Mohebbi, Luca Pierantoni, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio, Ancona (Italy).

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Title: “Exploring the effect of Yttrium as dopant agent in HfO2 polymorphs: a DFT based study”.

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Conference information: NANO 2022 is the 16th conference in the series organised under the auspices of the International Committee on Nanostructured Materials (ICNM) every two years. It will also be a good opportunity for the nanocommunity to improve the development of the technologies related to nanostructured materials.

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The NANO 2022 congress will be a face-to-face congress, not a hybrid congress, so the virtual presence of attendees is not contemplated.

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Date/Place: July 04-08 Palma de Mallorca, Spain

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Website of the event: https://nano2022.org.es/

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Admin

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