• Renu Bala

In present work, the electronic properties of Beryllium Carbide (Be2C) are investigated using Density Functional theory (DFT) as implemented in Quantum Espresso package. Generalized gradient approximation (GGA) has been used for pseudo potential. First the structure has been optimized and using those values of lattice constants further calculations for density of states, band structure, and band gap have been done. The obtained results show it semiconducting with band gap 1.2078 eV. The calculated results are in good agreement with experimental data and other DFT calculations.

Beryllium Carbide, electronic structure, DFT, semiconductor

"FIRST PRINCIPLE STUDY OF BERYLLIUM CARBIDE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.13, Issue 9, page no.98-102, September-2026, Available :http://www.jetir.org/papers/JETIRHX06015.pdf

"FIRST PRINCIPLE STUDY OF BERYLLIUM CARBIDE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.13, Issue 9, page no. pp98-102, September-2026, Available at : http://www.jetir.org/papers/JETIRHX06015.pdf