Ab Initio Calculations of Structural, Electronic, Elastic, Optical, and Dynamical Properties of Half-Heusler LiSiB Compound

被引：0
作者：
Gönül Bilgeç Akyüz
Emel Kılıt Dogan
Nazli Boz Yurdasan
Aylin Yıldız Tunalı
Sinem Erden Gulebaglan
机构：
[1] Aydın Adnan Menderes University,Department of Physics
[2] Van Yuzuncu Yil University,Department of Physics
[3] Dokuz Eylül University,Department of Physics
[4] Van Yuzuncu Yil University,Van Vocational School, Department of Electricity and Energy
来源：
Journal of Superconductivity and Novel Magnetism | 2022年 / 35卷
关键词：
Ab-initio; DFT; Half-Heusler alloys; LiSiB; Phonon dispersion; Elastic properties;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Structural, electrical, elastic, optical, and dynamical properties of LiSiB half-Heusler compound were analyzed based on density functional theory implemented in Quantum Espresso and ABINIT package programs. The effects of exchange–correlation interactions are handled by the generalized gradient approximation with Perdew-Burke-Ernzerhof parametrization. Firstly, the structure of this half-Heusler compound has been optimized and our results indicate that LiSiB reveals semiconducting behavior with an indirect band gap of 0.21 eV. The elastic constants, and other elastic modules have been computed. The mechanical stabilities of these alloys have been theoretically confirmed. The phonon dispersion spectra and phonon density of states in the Brillouin zone have been obtained and discussed. Also, the optical properties were calculated, and the results showed that the LiSiB alloy has a strong optical transition and the LiSiB crystal could be used in the design of optoelectronic devices. There are no results found on elastic, optical, and phonon features of LiSiB in the literature; hence, the findings reported here shed light on future studies.
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页码：1517 / 1525
页数：8
相关论文
共 223 条
[1]  
Offernes L(2008)Prediction of composition for stable half-Heusler phases from electronic-band-structure analyses J. Alloys Compd. 458 47-60
[2]  
Ravindran P(2013)Structural and optoelectronic properties of NiTiX and CoVX (X = Sb and Sn) half-Heusler compounds: An ab initio study Optik - International Journal for Light and Electron Optics 124 570-574
[3]  
Seim CW(2017)Structural, electronic and magnetic properties of NaKZ (Z = N, P, As, and Sb) half-Heusler compounds: a First-Principles study J. Supercond. Novel Magn. 30 989-997
[4]  
Kjekshus A(2018)Structural, electronic, magnetic and optical investigations of half-Heusler compounds YZSb (Z = Cr, Mn): FP-LAPW Method J. Supercond. Novel Magn. 31 879-888
[5]  
Ameri M(2019)Theoretical study of structural, electronic, phonon and thermoelectric properties of KScX (X=Sn and Pb) and KYX (X=Si and Ge) half-Heusler compounds with 8 valence electrons count J. Alloy. Compd. 784 319-329
[6]  
Touia A(2020)Computational prediction of structural, electronic, elastic, and thermoelectric properties of FeVX (X = As, P) half-Heusler compounds J. Electron. Mater. 49 4916-4922
[7]  
Khenata R(2020)Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) half-Heusler compounds Physica B: Physics of Condensed Matter 587 240-246
[8]  
Al-Douri Y(2018)Structural phase transition, electronic and lattice dynamical properties of half-Heusler compound CaAuBi J. Alloys Compd. 745 1090-1095
[9]  
Baltache H(2009)Semiconducting half-Heusler and LiGaGe structure type compounds Phys. Status Solidi A 206 55-66
[10]  
Safavi M(2010)Comparative ab initio study of half-Heusler compounds for optoelectronic applications Phys. Rev. B 82 173-178
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