Here, the electronic behavior of half-Heusler NaAuS is studied using PBEsol exchange correlation functional by plotting the band structure curve. These bands are reproduced using maximally localized Wannier function using WANNIER90. Tight-binding bands are nicely matched with density functional theory bands. By fitting the tight-binding model, hopping parameter for NaAuS is obtained by including Na 2s, 2p, Au 6s, 5p, 5d and S 3s, 3p orbitals within the energy interval of -5 to 16 eV around the Fermi level. In present study, hopping integrals for NaAuS are computed for the first primitive unit cell atoms as well as the first nearest neighbor primitive unit cell. The most dominating hopping integrals are found for Na (3s) – S (3s), Na (2px) – S (2px), Au (6s) – S (3px), Au (6s) – S (3py) and Au (6s) – S (3pz) orbitals. The hopping integrals for the first nearest neighbor primitive unit cell are also discussed in this manuscript. In future, these hopping integrals are very important to find the topological invariant for NaAuS compound.
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10 April 2018
DAE SOLID STATE PHYSICS SYMPOSIUM 2017
26–30 December 2017
Mumbai, India
Research Article|
April 10 2018
Studying the hopping parameters of half-Heusler NaAuS using maximally localized Wannier function
Antik Sihi;
Antik Sihi
a)
1
School of Basic Sciences, Indian Institute of Technology Mandi
, Kamand 175005, Himachal Pradesh, India
a)Corresponding author: [email protected]
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Sohan Lal;
Sohan Lal
2
School of Engineering, Indian Institute of Technology Mandi
, Kamand 175005, Himachal Pradesh, India
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Sudhir K. Pandey
Sudhir K. Pandey
2
School of Engineering, Indian Institute of Technology Mandi
, Kamand 175005, Himachal Pradesh, India
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a)Corresponding author: [email protected]
AIP Conf. Proc. 1942, 090019 (2018)
Citation
Antik Sihi, Sohan Lal, Sudhir K. Pandey; Studying the hopping parameters of half-Heusler NaAuS using maximally localized Wannier function. AIP Conf. Proc. 10 April 2018; 1942 (1): 090019. https://doi.org/10.1063/1.5028934
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