Title: A first-principles investigation of band inversion in topologically nontrivial Na₂AgX (X= As, Sb and Bi) full Heusler compounds
Author(s):

	A. Boughena (Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie),
	S. Benalia (Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie; Département des Sciences de la Matière, Faculté des Sciences et de la Technologie, Université Ahmed Ben Yahia El-Wancharisi Tissemsilt, Tissemsilt (38000), Algeria),
	O. Cheref (Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie),
	N. Bettahar (Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie),
	D. Rached (Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie)

Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their unique properties and potential applications. In this paper, we have highlighted a first-principles study of the structural stability and electronic behavior of the Na₂AgX (X = As, Sb and Bi) full Heusler compounds, using the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method. We have originated that the Hg₂CuTi structure is appropriate in all studied materials. The negative values of the calculated formation energies mean that these compounds are energetically stable. The band structure is studied for the two cases relating the existence and the absence of spin-orbital couplings, where all materials are shown to be topologically non-trivial compounds. Spin orbital couplings were noticed to have no significant effect on the electronic properties such as the topological order.

Key words: DFT, Heusler, spin orbital couplings, topological order, electronic properties

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