PENGARUH VARIASI EXCHANGE-CORRELATION FUNCTIONAL TERHADAP STRUKTUR ELEKTRONIK DAN KECEPATAN FERMI PERFECT GRAPHENE MENGGUNAKAN DENSITY FUNCTIONAL THEORY

JIBRAN HAYKAL RAMADHAN, . (2026) PENGARUH VARIASI EXCHANGE-CORRELATION FUNCTIONAL TERHADAP STRUKTUR ELEKTRONIK DAN KECEPATAN FERMI PERFECT GRAPHENE MENGGUNAKAN DENSITY FUNCTIONAL THEORY. Sarjana thesis, UNIVERSITAS NEGERI JAKARTA.

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Abstract

Grafena merupakan material dua dimensi dengan sifat elektronik unik yang banyak dikaji menggunakan Density Functional Theory (DFT). Akurasi prediksi sifat elektronik dalam DFT dipengaruhi oleh pemilihan exchange-correlation (XC) functional. Penelitian ini bertujuan menganalisis pengaruh variasi XC functional LDA-PZ, GGA-PBE, dan meta-GGA-SCAN terhadap struktur elektronik dan kecepatan Fermi perfect graphene. Perhitungan dilakukan menggunakan Quantum ESPRESSO melalui optimasi parameter komputasi dan struktur, dilanjutkan dengan perhitungan self-consistent field (SCF), struktur pita energi, density of states (DOS), serta kecepatan Fermi. Hasil penelitian menunjukkan bahwa ketiga XC functional mempertahankan karakter semilogam perfect graphene dengan band gap mendekati nol, tetapi menghasilkan perbedaan pada struktur pita energi, distribusi DOS, dan kecepatan Fermi. Nilai kecepatan Fermi yang diperoleh berturut-turut sebesar 1,156 × 10⁶ m/s, 1,189 × 10⁶ m/s, dan 1,254 × 10⁶ m/s untuk LDA-PZ, GGA-PBE, dan meta-GGA-SCAN. Hasil tersebut menunjukkan bahwa pemilihan XC functional memengaruhi prediksi kuantitatif struktur elektronik dan kecepatan Fermi tanpa mengubah karakter semilogam perfect graphene. Kata kunci: Density Functional Theory, exchange-correlation functional, perfect graphene, struktur elektronik, kecepatan Fermi. ****** Graphene is a two-dimensional material with unique electronic properties that has been widely studied using Density Functional Theory (DFT). The accuracy of electronic property predictions in DFT is influenced by the choice of exchange-correlation (XC) functional. This study aims to analyze the effect of LDA-PZ, GGA-PBE, and meta-GGA-SCAN XC functionals on the electronic structure and Fermi velocity of perfect graphene. The calculations were performed using Quantum ESPRESSO through computational parameter and structural optimization, followed by self-consistent field (SCF), band structure, density of states (DOS), and Fermi velocity calculations. The results show that all three XC functionals preserve the semimetallic character of perfect graphene with a near-zero band gap while producing differences in the band structure, DOS distribution, and Fermi velocity. The calculated Fermi velocities are 1.156 × 10⁶ m/s, 1.189 × 10⁶ m/s, and 1.254 × 10⁶ m/s for LDA-PZ, GGA-PBE, and meta-GGA-SCAN, respectively. These findings indicate that the choice of XC functional affects the quantitative prediction of the electronic structure and Fermi velocity without altering the semimetallic character of perfect graphene. Keywords: Density Functional Theory, exchange–correlation functional, perfect graphene, electronic structure, Fermi velocity.

Item Type:	Thesis (Sarjana)
Additional Information:	1). Dr. Teguh Budi Prayitno, M.Si. ; 2). Marisa Ulfa, M.Si.
Subjects:	Sains > Sains, Ilmu Pengetahuan Alam Sains > Fisika
Divisions:	FMIPA > S1 Fisika
Depositing User:	Jibran Haykal Ramadhan .
Date Deposited:	12 Aug 2026 07:17
Last Modified:	12 Aug 2026 07:17
URI:	http://repository.unj.ac.id/id/eprint/70208

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