Molavali, Deniz

Profile URL
https://hdl.handle.net/11147/16339
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Main Affiliation
01. Izmir Institute of Technology
Status
External
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WoS Researcher ID

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Scholarly Output

2

Articles

1

Views / Downloads

953/445

Supervised MSc Theses

0

Supervised PhD Theses

0

WoS Citation Count

3

Scopus Citation Count

3

Patents

0

Projects

0

WoS Citations per Publication

1.50

Scopus Citations per Publication

1.50

Open Access Source

1

Supervised Theses

0

JournalCount
Computational Materials Science1
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Author of Publication: search.filters.isAuthorOfPublication.9da0a593-d4fb-442f-8dc2-9cb28cb6e31a

Scholarly Output Search Results

Now showing 1 - 2 of 2
  • Article
    Citation - WoS: 3
    Citation - Scopus: 3
    Stable Single Layer Structures of Aluminum Oxide: Vibrational and Electronic Characterization of Magnetic Phases
    (Elsevier, 2022) Özyurt, A. Kutay; Molavali, Deniz; Molavali, Deniz; Şahin, Hasan; Özyurt, A. Kutay; 01. Izmir Institute of Technology; 04.04. Department of Photonics; 04. Faculty of Science
    The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal that aluminum oxide forms a distorted octahedral structure (1T′-AlO2) in its single layer limit. It is also shown that surfaces of 1T′-AlO2 display magnetic behavior originating from the O atoms. While the ferromagnetic (FM) state is the most favorable magnetic order for 1T′-AlO2, transformation to a dynamically stable antiferromagnetic (AFM) state upon a slight distortion in the crystal structure is also possible. It is also shown that Raman activities (350–400 cm−1) obtained from the vibrational spectrum can be utilized to distinguish the possible magnetic phases of the crystal structure. Electronically, both FM and the AFM phases are semiconductors with an indirect band gap and they can form a type-III vdW heterojunction with graphene-like ultra-thin materials. Moreover, it is predicted that presence of oxygen defects that inevitably occur during synthesis and production do not alter the magnetic state, even at high vacancy density. Apparently, ultra-thin 1T′-AlO2 with its stable crystal structure, semiconducting nature and robust magnetic state is a quite promising material for nanoscale device applications.
  • Preprint
    Electronic, Magnetic and Vibrational Properties of Single Layer Aluminum Oxide
    (2022) Özyurt, A. Kutay; Özyurt, A. Kutay; Şahin, Hasan; Molavali, Deniz; 01. Izmir Institute of Technology; 04.04. Department of Photonics; 04. Faculty of Science
    The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal that aluminum oxide forms a distorted octahedral structure (1T'-AlO2) in its single layer limit. It is also shown that surfaces of 1T'-AlO2 display magnetic behavior originating from the O atoms. While the ferromagnetic (FM) state is the most favorable magnetic order for 1T'-AlO2, transformation to a dynamically stable antiferromagnetic (AFM) state upon a slight distortion in the crystal structure is also possible. It is also shown that Raman activities (350-400 cm^-1) obtained from the vibrational spectrum can be utilized to distinguish the possible magnetic phases of the crystal structure. Electronically, both FM and the AFM phases are semiconductors with an indirect band gap and they can form a type-III vdW heterojunction with graphene-like ultra-thin materials. Moreover, it is predicted that presence of oxygen defects that inevitably occur during synthesis and production do not alter the magnetic state, even at high vacancy density. Apparently, ultra-thin 1T'-AlO2 with its stable crystal structure, semiconducting nature and robust magnetic state is a quite promising material for nanoscale device applications.