FIRST PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF HALF-HEUSLER ALLOYS LIMGN, NaMGN AND KMGN

被引：0

作者：

Masuri, Nor Safikah ^{[1
]}

Ahmed, R. ^{[1
]}

Shaari, A. ^{[1
]}

Ul Haq, Bakhtiar ^{[1
]}

Mohamad, Mazmira ^{[1
]}

Hussain, A. ^{[1
]}

Muhamad, Mohamed Noor ^{[1
]}

机构：

[1] Univ Teknol Malaysia, Fac Sci, Dept Phys, Utm Johor Bahru 81310, Johor, Malaysia

来源：

JURNAL TEKNOLOGI | 2016年 / 78卷 / 03期

关键词：

Density functional theory; generalized gradient functional; dielectric function; absorption; reflectivity; half-Heusler;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this study, we performed our calculations using the full-potential linearized-augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on DFT. The generalized gradient functional with the Wu-Cohen (WC) parameterization was used to evaluate the structural, electronic, optical and thermoelectric properties of the materials under this study. We have calculated the structural parameters and our obtained results are in good agreement with available experimental and previous theory calculations. The density of states and band structure figures have been calculated and analyzed. The optical properties that covered by dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and energy-loss function have been calculated and analyzed in a range energy from 0eV to 30eV.

引用

下载

页码：111 / 116

页数：6

共 50 条

[1] Structural, electronic and thermoelectric properties of NiScBi and PdScBi Half-Heusler alloys from first principles
Adebambo, Paul O. (adebambopo@funaab.edu.ng), 2025, 199
[2] First-principles study of structural, electronic, elastic, thermodynamic and optical properties of LuPdBi half-Heusler compound
Majumder, Rinku
Hossain, Md Moazzem
Shen, Dipali
MODERN PHYSICS LETTERS B, 2019, 33 (30):
[3] Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study
Rai, D. P.
Sandeep
Shankar, A.
Aly, Abeer E.
Patra, P. K.
Thapa, R. K.
24TH CONDENSED MATTER DAYS NATIONAL CONFERENCE (CMDAYS2016), 2016, 765
[4] First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler
Amina Touia
Karima Benyahia
Adem Tekin
Journal of Superconductivity and Novel Magnetism, 2021, 34 : 2689 - 2698
[5] First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler
Touia, Amina
Benyahia, Karima
Tekin, Adem
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2021, 34 (10) : 2689 - 2698
[6] Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study
Mehmood, Nasir
Ahmad, Rashid
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2018, 31 (01) : 233 - 239
[7] Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study
Nasir Mehmood
Rashid Ahmad
Journal of Superconductivity and Novel Magnetism, 2018, 31 : 233 - 239
[8] Structural and electronic properties of half-Heusler alloy PdMnBi calculated from first principles
Huang, Wenchao
Wang, Xiaofang
Chen, Xiaoshuang
Lu, Wei
Damewood, L.
Fong, C. Y.
MATERIALS CHEMISTRY AND PHYSICS, 2014, 148 (1-2) : 32 - 38
[9] First-principles study of structural, elastic, mechanical, electronic, magnetic, optical, and thermoelectric properties of CoFeTe half-heusler alloy
Samih, A.
Salmani, E.
Sabbah, Hussein.
El Fdil, R.
Fadil, Z.
Mabood Husain, Fohad
Cheol Kim, Seong
Jayprakash Raorane, Chaitany
Journal of Magnetism and Magnetic Materials, 2024, 611
[10] A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA
Candan, A.
Kushwaha, A. K.
MATERIALS TODAY COMMUNICATIONS, 2021, 27

← 1 2 3 4 5 →