Update search
Filter
- All
- Title
- Author
- Author Affiliations
- Full Text
- Abstract
- Keyword
- DOI
- ISBN
- EISBN
- ISSN
- EISSN
- Issue
- Volume
- References
Filter
- All
- Title
- Author
- Author Affiliations
- Full Text
- Abstract
- Keyword
- DOI
- ISBN
- EISBN
- ISSN
- EISSN
- Issue
- Volume
- References
Filter
- All
- Title
- Author
- Author Affiliations
- Full Text
- Abstract
- Keyword
- DOI
- ISBN
- EISBN
- ISSN
- EISSN
- Issue
- Volume
- References
Filter
- All
- Title
- Author
- Author Affiliations
- Full Text
- Abstract
- Keyword
- DOI
- ISBN
- EISBN
- ISSN
- EISSN
- Issue
- Volume
- References
Filter
- All
- Title
- Author
- Author Affiliations
- Full Text
- Abstract
- Keyword
- DOI
- ISBN
- EISBN
- ISSN
- EISSN
- Issue
- Volume
- References
Filter
- All
- Title
- Author
- Author Affiliations
- Full Text
- Abstract
- Keyword
- DOI
- ISBN
- EISBN
- ISSN
- EISSN
- Issue
- Volume
- References
NARROW
Format
Journal
Type
Date
Availability
1-3 of 3
Keywords: DFT
Close
Follow your search
Access your saved searches in your account
Would you like to receive an alert when new items match your search?
Sort by
Journal Articles
Hayat Hocine, Friha Khelfaoui, Y. Al-Douri, Keltouma Boudia, Fabien Fontaine-Vive, Ouafaa Sadouki, Amel Slamani, Kadda Amara, Mawloud Belabbas, Fadila Belkharroubi, M. Ameri
Multidiscipline Modeling in Materials and Structures (2025) 21 (3): 501–519.
Published: 07 January 2025
... investigation of the structural, electronic, optical, mechanical properties of the CuMg2GaS4 compound using density functional theory (DFT) calculations. Unlike its counterpart CuMg2InS4, which exhibits a tetragonal WS structure, CuMg2GaS4 is found to be an energetically stable in the monoclinic phase...
Journal Articles
Muhammad Ijaz Khan, Muhammad Riaz, Khaled Abd El-Aziz, M. Sana Ullah Sahar, Mumtaz Ahmed Qaisrani, Hafiz Tauqeer Ali
Multidiscipline Modeling in Materials and Structures (2024) 20 (6): 1425–1440.
Published: 15 October 2024
... perovskite oxides were designed within the framework of density functional theory (DFT) via the CASTEP code under varying stress conditions (0–100 GPa), aiming to explore the key properties for diverse applications. The phase stability was confirmed by XRD analysis. From 0 to 40 GPa, there is an increase...
Journal Articles
Multidiscipline Modeling in Materials and Structures (2024) 20 (1): 197–210.
Published: 12 January 2024
... bonds for (a) LiS4, (b) PS4 and (c) LiS5 The rich and unique geometric structures and electronic properties of the 3D Li7P3S11 compound are comprehensively explored using density functional theory (DFT...
