Digging into the Atomistic Details of the TaN/MgO Interface: An Ab Initio Study Supported by Transmission Electron Microscopy Article Swipe
Victor Quintanar-Zamora
,
Joseph P. Corbett
,
R. Ponce‐Pérez
,
Armando Reyes‐Serrato
,
C. A. Corona-García
,
O.E. Contreras-López
,
J. Guerrero-Sánchez
,
Jesús Antonio Díaz
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acsmaterialsau.4c00173
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acsmaterialsau.4c00173
First-principles calculations of the TaN/MgO (001) interface were performed within the DFT framework. A thermodynamic stability analysis identified four stable interfaces. The most stable configuration for the interface consists of a TaO monolayer formed between the TaN and MgO layers. The density of states at E F indicates that all interface models exhibit metallic behavior. The electron localization function reveals that all of these models exhibit ionic-type bonds at the interface. In addition to the computational simulations, epitaxial growth of the TaN thin films on FCC MgO (001) substrates was carried out by using pulsed laser deposition. Transmission electron microscopy images of the TaN/MgO (001) interface cross-section reveal that TaN film grows on the MgO substrate following the epitaxial relationship TaN [001] || MgO [001]. An FFT analysis of the TaN films demonstrates that the TaN lattice contracts at the interface with MgO conforming to the substrate lattice, corroborating the computational predictions. Our results provide evidence that strained TaO layers mediate the TaN/MgO (001) interface formation.
Related Topics
Concepts
Transmission electron microscopy
Ab initio
Condensed matter physics
Materials science
Interface (matter)
Digging
Ab initio quantum chemistry methods
Electron
Chemical physics
Electron microscope
Transmission (telecommunications)
Molecular physics
Crystallography
Nanotechnology
Engineering physics
Chemistry
Physics
Computer science
Optics
Quantum mechanics
Composite material
Geography
Molecule
Telecommunications
Capillary action
Capillary number
Archaeology
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acsmaterialsau.4c00173
- OA Status
- gold
- References
- 31
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4406892489
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4406892489Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acsmaterialsau.4c00173Digital Object Identifier
- Title
-
Digging into the Atomistic Details of the TaN/MgO Interface: An Ab Initio Study Supported by Transmission Electron MicroscopyWork title
- Type
-
articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
-
2025-01-28Full publication date if available
- Authors
-
Victor Quintanar-Zamora, Joseph P. Corbett, R. Ponce‐Pérez, Armando Reyes‐Serrato, C. A. Corona-García, O.E. Contreras-López, J. Guerrero-Sánchez, Jesús Antonio DíazList of authors in order
- Landing page
-
https://doi.org/10.1021/acsmaterialsau.4c00173Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1021/acsmaterialsau.4c00173Direct OA link when available
- Concepts
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Transmission electron microscopy, Ab initio, Condensed matter physics, Materials science, Interface (matter), Digging, Ab initio quantum chemistry methods, Electron, Chemical physics, Electron microscope, Transmission (telecommunications), Molecular physics, Crystallography, Nanotechnology, Engineering physics, Chemistry, Physics, Computer science, Optics, Quantum mechanics, Composite material, Geography, Molecule, Telecommunications, Capillary action, Capillary number, ArchaeologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
- References (count)
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31Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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