The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA) functionals, meta-GGA functionals, and hybrid functionals, show significant differences in the calculated energy bandgap for semiconducting half-Heusler compounds. These compounds, which have 18 valence electrons per unit cell, are of great interest due to their thermoelectric properties, making them suitable for energy conversion applications. In addition, accounting for electronic correlations using the method also affects the calculated energy bandgaps compared to standard GGA calculations. The variations in calculated energy bandgaps are specific to each material when using different functionals. Hence, a detailed investigation of the electronic properties of each compound is necessary to determine the most appropriate functional for an accurate description of the electronic properties. Our results indicate that no general rules can be established and a comparison with experimental results is required to determine the most appropriate functional.
REFERENCES
1.
P.
Hohenberg
and W.
Kohn
, Phys. Rev.
136
, B864
(1964
). 2.
W.
Kohn
and L. J.
Sham
, Phys. Rev.
140
, A1133
(1965
). 3.
J. P.
Perdew
and K.
Schmidt
, AIP Conf. Proc.
577
, 1
(2001
). 4.
Y.
Wang
and J. P.
Perdew
, Phys. Rev. B
44
, 13298
(1991
). 5.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
). 6.
J.
Sun
, A.
Ruzsinszky
, and J. P.
Perdew
, Phys. Rev. Lett.
115
, 036402
(2015
). 7.
J. W.
Furness
, A. D.
Kaplan
, J.
Ning
, J. P.
Perdew
, and J.
Sun
, Phys. Chem. Lett.
11
, 8208
(2020
). 8.
A. D.
Becke
, J. Chem. Phys.
98
, 1372
(1993
). 9.
A.
Carlo
and V.
Barone
, J. Chem. Phys.
110
, 6158
(1999
). 10.
J.
Heyd
, G. E.
Scuseria
, and M.
Ernzerhof
, J. Chem. Phys.
118
, 8207
(2003
). 11.
J.
Heyd
, G. E.
Scuseria
, and M.
Ernzerhof
, J. Chem. Phys.
124
, 219906
(2006
). 12.
A. D.
Becke
and E. R.
Johnson
, J. Chem. Phys.
124
, 221101
(2006
). 13.
F.
Tran
and P.
Blaha
, Phys. Rev. Lett.
102
, 226401
(2009
). 14.
P.
Haas
, F.
Tran
, and P.
Blaha
, Phys. Rev. B
79
, 085104
(2009
). 15.
M.
Meinert
, Phys. Rev. B
87
, 045103
(2013
). 16.
S. H.
Vosko
, L.
Wilk
, and M.
Nusair
, Can. J. Phys.
58
, 1200
(1980
). 17.
D. M.
Ceperley
and B. J.
Alder
, Phys. Rev. Lett.
45
, 566
(1980
). 18.
J. P.
Perdew
and Y.
Wang
, Phys. Rev. B
45
, 13244
(1992
). 19.
K.
Karlsson
, F.
Aryasetiawan
, and O.
Jepsen
, Phys. Rev. B
81
, 245113
(2010
). 20.
I. V.
Solovyev
, J. Phys.: Condens. Matter
20
, 293201
(2008
). 21.
J.
Minár
, J. Phys.: Condens. Matter
23
, 253201
(2011
). 22.
F.
Lechermann
, A.
Georges
, A.
Poteryaev
, S.
Biermann
, M.
Posternak
, A.
Yamasaki
, and O. K.
Andersen
, Phys. Rev. B
74
, 125120
(2006
). 23.
E.
Şaşıoğlu
, I.
Galanakis
, F.
Friedrich
, and S.
Blügel
, Phys. Rev. B
88
, 134402
(2013
). 24.
M.
Tas
, E.
Şaşıoğl u
, S.
Blügel
, I.
Mertig
, and I.
Galanakis
, Phys. Rev. Mater.
6
, 114401
(2022
). 25.
L.
Hedin
, Phys. Rev.
139
, A796
(1965
). 26.
W. G.
Aulbur
, L.
Jönsson
, and J. W.
Wilkins
, in Solid State Physics, edited by H. Ehrenreich and F. Saepen (Academic Press, New York, 2000), Vol. 54, p. 1.27.
M.
Meinert
, C.
Friedrich
, G.
Reiss
, and S.
Blügel
, Phys. Rev. B
86
, 245115
(2012
). 28.
29.
30.
T.
Graf
, C.
Felser
, and S. S. P.
Parkin
, Progr. Sol. St. Chem.
39
, 1
(2011
). 31.
S.
Tavares
, K.
Yang
, and M. A.
Meyers
, Progr. Mat. Sci.
132
, 101017
(2023
). 32.
S.
Chatterjee
, S.
Chatterjee
, S.
Giri
, and S.
Majumdar
, J. Phys.: Condens. Matter
34
, 013001
(2022
). 33.
I.
Galanakis
, P.
Dederichs
, and N.
Papanikolaou
, Phys. Rev. B
66
, 134428
(2002
). 34.
I.
Galanakis
, Nanomaterials
13
, 2010
(2023
). 35.
D.
Jung
, H.-J.
Koo
, and M.-H.
Whangbo
, J. Mol. Struct.: Theochem.
527
, 113
(2000
). 36.
J.
Pierre
, R. V.
Skolozdra
, Y. K.
Gorelenko
, and M.
Kouacou
, J. Magn. Magn. Mater.
134
, 95
(1994
). 37.
J.
Tobola
, J.
Pierre
, S.
Kaprzyk
, R. V.
Skolozdra
, and M. A.
Kouacou
, J. Phys.: Condens. Matter
10
, 1013
(1998
). 38.
J.
Tobola
and J.
Pierre
, J. All. Comp.
296
, 243
(2000
). 39.
S.
Ouardi
, G. H.
Fecher
, C.
Felser
, M.
Schwall
, S. S.
Naghavi
, A.
Gloskovskii
, B.
Balke
, J.
Hamrle
, K.
Postava
, J.
Pištora
, S.
Ueda
, and K.
Kobayashi
, Phys. Rev. B
86
, 045116
(2012
). 40.
C.
Lue
, Y.
Oner
, D.
Naugle
, and J.
Ross
, IEEE Trans. Magn.
37
, 2138
(2001
). 41.
M.
Mokhtari
, F.
Dahmane
, G.
Benabdellah
, L.
Zekri
, S.
Benalia
, and N.
Zekri
, Condens. Matter Phys.
11
, 43705
(2018
). 42.
E. H.
Shourov
, R.
Jacobs
, W. A.
Behn
, Z. J.
Krebs
, C.
Zhang
, P. J.
Strohbeen
, D.
Du
, P. M.
Voyles
, V. W.
Brar
, D. D.
Morgan
, and J. K.
Kawasaki
, Phys. Rev. Mater.
4
, 073401
(2020
). 43.
J.
Ma
, V. I.
Hegde
, K.
Munira
, Y.
Xie
, S.
Keshavarz
, D. T.
Mildebrath
, C.
Wolverton
, A. W.
Ghosh
, and W. H.
Butler
, Phys. Rev. B
95
, 024411
(2017
). 44.
E.
Gürbüz
, S.
Ghosh
, E.
Şaşıoğlu
, I.
Galanakis
, I.
Mertig
, and B.
Sanyal
, Phys. Rev. Mater.
7
, 054405
(2023
). 45.
See https://oqmd.org/ for the quantities presented in Table I.
46.
S.
Smidstrup
, D.
Stradi
, J.
Wellendorff
, P. A.
Khomyakov
, U. G.
Vej-Hansen
, M.-E.
Lee
, T.
Ghosh
, E.
Jónsson
, H.
Jónsson
, and K.
Stokbro
, Phys. Rev. B
96
, 195309
(2017
). 47.
S.
Smidstrup
, T.
Markussen
, P.
Vancraeyveld
, J.
Wellendorff
, J.
Schneider
, T.
Gunst
, B.
Verstichel
, D.
Stradi
, P. A.
Khomyakov
, U. G.
Vej-Hansen
et al., J. Phys.: Condens. Matter
32
, 015901
(2020
). 48.
M. J.
van Setten
, M.
Giantomassi
, E.
Bousquet
, M. J.
Verstraete
, D. R.
Hamann
, X.
Gonze
, and G. M.
Rignanese
, Comput. Phys. Commun.
226
, 39
(2018
). 49.
H. J.
Monkhorst
and J. D.
Pack
, Phys. Rev. B
13
, 5188
(1976
). 50.
M.
Tas
, E.
Şaşıoğl u
, I.
Galanakis
, C.
Friedrich
, and S.
Blügel
, Phys. Rev. B
93
, 195155
(2016
). 51.
See http://www.flapw.de for the FLEUR code.
52.
C.
Friedrich
, S.
Blügel
, and A.
Schindlmayr
, Phys. Rev. B
81
, 125102
(2010
). 53.
I.
Aguilera
, C.
Friedrich
, G.
Bihlmayer
, and S.
Blügel
, Phys. Rev. B
88
, 045206
(2013
). 54.
T.
Kotani
and M.
van Schilfgaarde
, Solid State Commun.
121
, 461
(2002
). 55.
L.
Chioncel
, P.
Mavropoulos
, M.
Lezaic
, S.
Blügel
, E.
Arrigoni
, M. I.
Katsnelson
, and A. I.
Lichtenstein
, Phys. Rev. Lett.
96
, 197203
(2006
). © 2023 Author(s). Published under an exclusive license by AIP Publishing.
2023
Author(s)
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