A revisit to the electronic and elastic properties of B4C: A DFT study

Ramadhan, Muhammad Redo; Astuti, F; Anavisha, Jihan; Al-Hafiiz, I.M.; Tiana, W.R.; Oktaviana, Amalia; Meireni, M.; Parwatiningtyas, Diyan

doi:10.1016/j.cocom.2022.e00709

Computational Condensed Matter

2022

DOI: 10.1016/j.cocom.2022.e00709

|View full text |Cite

A revisit to the electronic and elastic properties of B4C: A DFT study

Muhammad Redo Ramadhan

F Astuti

Jihan Anavisha

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2023

2025

Publication Types

Select...

Article2

Relationship

Self Cite1

Independent1

Authors

Journals

Cited by 2 publications

(1 citation statement)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Lane et al, report a proper insulating gap values on the Mott-insulator of La CuO without any additional parameter [22]. Our group also successfully describe the most realistic structure of superhard material B C from the perspective of both electronic and elastic characteristics [23]. Other successful implementation of SCAN is also reported for the problematic germanium atom, in which 0.57 eV gap is opened, contrary to the metallic behavior observed when using GGA-PBE functional [24].…”

mentioning

confidence: 60%

Electronic Structure Calculation of α-Al2X3 System (X = O, S) Based on R++Scan Functional

Ramadhan,

Khansa,

Zulindra

et al. 2023

East Eur. J. Phys.

Self Cite

View full text Add to dashboard Cite

Due to the necessity of reducing the reliance on fossil fuels, several systems are considered to be alternative and/or additional support for the existing battery material. In this report, structural and electronic properties of aluminium oxide (Al2O3) and aluminium sulfide (Al2S3) with hexagonal symmetry (α-phase), are investigated by utilizing density functional theory technique based on r++SCAN functional. The calculated lattice parameter and insulating gap for both systems are well matched with previous experimental studies and display higher accuracy compared to the results from local density approximation (LDA) and generalized gradient approximation (GGA) studies. The calculated insulating gap values are 10.3 eV and 4.1 eV for α-Al2O3 and α-Al2S3 respectively. For α-Al2O3 system, we observed hybridized s-p-d orbital of Al-O in the conduction states, consistent with the interpretation of past X-ray Absorption Near Edge Structure (XANES) data. Finally, the bulk and young modulus for α-Al2O3 are determined to be 251 GPa and 423 GPa which is very close to the known experimental values of 280 GPa and 451 GPa.

show abstract

mentioning

confidence: 60%

Electronic Structure Calculation of α-Al2X3 System (X = O, S) Based on R++Scan Functional

Ramadhan,

Khansa,

Zulindra

et al. 2023

East Eur. J. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

An investigation on the surface properties of B4C for advancing its nuclear applications

Zhou,

Wong,

Chai

et al. 2025

Journal of Nuclear Materials

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

A revisit to the electronic and elastic properties of B4C: A DFT study

Cited by 2 publications

References 40 publications

Electronic Structure Calculation of α-Al2X3 System (X = O, S) Based on R++Scan Functional

Electronic Structure Calculation of α-Al2X3 System (X = O, S) Based on R++Scan Functional

An investigation on the surface properties of B4C for advancing its nuclear applications

Contact Info

Product

Resources

About