Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found t...

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Дата:	2018
Автори:	Mokhtari, M., Dahmane, F., Benabdellah, G., Zekri, L., Benalia, S, Zekri, N.
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Мова:	English
Опубліковано:	Інститут фізики конденсованих систем НАН України 2018
Назва видання:	Condensed Matter Physics
Онлайн доступ:	http://dspace.nbuv.gov.ua/handle/123456789/157469
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Цитувати:	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds / M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43705: 1–9. — Бібліогр.: 27 назв. — англ.

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spelling	irk-123456789-1574692019-06-21T01:28:59Z Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N. The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of 1µB and 2µB in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices. Структурнi, електроннi та магнiтнi властивостi напiв-Гойслерiвських сполук XVSb (X = Fe, Co i Ni) дослiджено з використанням теорiї функцiоналу густини разом з узагальненим градiєнтним наближенням (GGA) та Тран-Блаха модифiкованим Беке-Джонсон (TB-mBJ) наближенням обмiнного потенцiалу. Встановлено, що напiвметалiчнi щiлини загалом достатньо розширенi за рахунок mBJ у порiвняннi з наближенням GGA. Магнiтнi властивостi XVSb (X = Fe, Co i Ni) добре визначенi в межах mBJ при точному цiлому значеннi магнiтного моменту. Ширина заборонених зон, отримана з TB-mBJ, добре узгоджується з наявними теоретичними даними. FeVSb проявляє напiвпровiдниковий характер. CoVSb i NiVSb показують напiвметалiчну поведiнку при сумарному магнiтному моментi 1µB i 2µB, що добре узгоджується з правилом Слейтера-Паулiнга. Видається, що цi сплави є потенцiйними кандидатами для використання у спiнтронних пристроях. 2018 Article Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds / M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43705: 1–9. — Бібліогр.: 27 назв. — англ. 1607-324X PACS: 71.22.+i, 72.25.-b, 75.75.-c DOI:10.5488/CMP.21.43705 arXiv:1812.08559 http://dspace.nbuv.gov.ua/handle/123456789/157469 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution	Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection	DSpace DC
language	English
description	The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of 1µB and 2µB in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.
format	Article
author	Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N.
spellingShingle	Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N. Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds Condensed Matter Physics
author_facet	Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N.
author_sort	Mokhtari, M.
title	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
title_short	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
title_full	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
title_fullStr	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
title_full_unstemmed	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
title_sort	theoretical study of the structural stability, electronic and magnetic properties of xvsb (x = fe, ni, and co) half-heusler compounds
publisher	Інститут фізики конденсованих систем НАН України
publishDate	2018
url	http://dspace.nbuv.gov.ua/handle/123456789/157469
citation_txt	Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds / M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43705: 1–9. — Бібліогр.: 27 назв. — англ.
series	Condensed Matter Physics
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first_indexed	2025-07-14T09:53:47Z
last_indexed	2025-07-14T09:53:47Z
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fulltext	Condensed Matter Physics, 2018, Vol. 21, No 4, 43705: 1–9 DOI: 10.5488/CMP.21.43705 http://www.icmp.lviv.ua/journal Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds M. Mokhtari1,2, F. Dahmane2, G. Benabdellah3, L. Zekri1, S. Benalia2, N. Zekri1 1 Université des Sciences et de la Technologie d’Oran Mohamed Boudiaf, USTO-MB, LEPM, BP 1505, El M’ Naouar, 31000 Oran, Algeria 2 Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie 3 Laboratoire de physique Computationnelle des Materiaux, Université de Sidi Belabes 22000, Algérie Received July 17, 2018, in final form September 30, 2018 The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are in- vestigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of 1µB and 2µB ingood agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices. Key words: first-principles calculations, half-Heusler alloys, structural properties, magnetic properties PACS: 71.22.+i, 72.25.-b, 75.75.-c 1. Introduction A motivating group of ternary alloys having chemical formula XYZ named as half-Heusler (HH) compounds, crystallize in the face centered cubic structure (space group F43m; No. 216) [1, 2], where X is rare-earth or transition metal, Y is transition metal and Z is the main group element [3]. These materials have been of large interest to both experimental and theoretical researchers since they were first studied by Andreas Heusler [4]. Spintronics is a promising field in nanoscale electronics which uses the spin of electrons, rather than an electric charge, to encode and process data [5]. Half-metallic ferromagnets (HMFs) are characterized by a semiconductor band structure for one-spin direction with a clear energy gap, while the band structure of the other spin direction is metallic [6, 7]. The electronic density of states (DOS) at EF of an ideal half-metal is composed of only one spin direction resulting in a very high spin polarization ratio at Fermi level. Principally, these compounds (half-metals) are efficient to employ in the conduction of spin polarized current due to its great sensitivity to the applied magnetic field. These types of materials have many technological applications, such as spintronics [8, 9] and spin injection to semiconductors [10, 11]. Many research papers focus on the studies and the analysis of physical properties of half-Heusler compounds at an ambient pressure; e.g., structural as well as optoelectronic properties of CoVSb half- Heusler are studied in [12]. Electronic and magnetic characteristics of different half-Heusler alloys are calculated in [2] while thermodynamics and elastic properties of NiVSb are investigated by Gu et al. [13]. In this paper we report on the basic electronic and magnetic properties of XVSb (X = Fe, Ni, and This work is licensed under a Creative Commons Attribution 4.0 International License . Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. 43705-1 https://doi.org/10.5488/CMP.21.43705 http://www.icmp.lviv.ua/journal http://creativecommons.org/licenses/by/4.0/ M. Mokhtari et al. Co) half-Heusler compounds. Therefore, our main objective is to perform an investigation of structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) within both generalized gradient approximation (GGA) in the scheme of Perdew-Burke-Ernzerhof (PBE) and Tran-Blaha (TB) modified Becke and Johnson (mBJ) potential [14] exchange correlation potential of the density functional theory (DFT). The mBJ exchange potential, has been demonstrated to give a sufficiently exact gaps for wide-band-gap insulators and to ameliorate half-metallic gaps for half-metallic materials [15, 16]. 2. Method description In this work, the first principles calculations are realized using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of the density functional theory (DFT) [17] as implemented in the WIEN2k code [18]. The convergence of the basis set was controlled by a cut-off parameter Kmax = 7/RMT, where Kmax is the largest reciprocal lattice vector used in the plane wave and RMT is the smallest of all atomic sphere radii. For the Brillouin zone (BZ) integration, the tetrahedron method with a 47 special k points in the irreducible wedge (1000 k-points in the full BZ) was used to construct the charge density in each self-consistency step. The magnitude of the largest vector in the charge density Fourier expansion (Gmax) was 12 (a.u.)−1, and we select the charge convergence as 0.0001e during self-consistency cycles. The cut-off energy was taken −6.0 Ry. This energy defines the separation of the valence and core states. These parameters confirm good convergences for the total energy. The muffin-tin radii (MT) are 2.18 a.u. for V and 2.24 a.u for Sb, Fe, Co and Ni. To determine the fundamental-state properties, the total energy as a function to the cell volume is fitted to the Murnaghan equation of state [19], as shown in: E(V) = E0(V) + BV B′(B′ − 1) [ B ( 1 − V0 V ) + ( V0 V )B′ − 1 ] , (2.1) where E0 is the minimum energy at T = 0 K, B is the bulk modulus, B′ is the bulk modulus derivative, and V0 is the equilibrium volume. The half-Heusler compounds XYZ crystallizes in the face centered cubic (fcc) (figure 1) structure with the space group F43m (No. 216). Y and Z atoms are located at 4a(0, 0, 0) and 4b(1/2, 1/2, 1/2) position forming the rock salt structure arrangement. The X atoms occupy 4c(1/4, 1/4, 1/4) and 4d(3/4, 3/4, 3/4). When the Z atomic positions are empty, the structure is analogous to the zinc blend structure which is common for a large number of semiconductors. Figure 1. (Colour online) Crystal structure of half-Heusler XVSb (X = Fe, Co and Ni) with phases α. 43705-2 Theoretical study of the structural stability 3. Results and discussions The half-Heusler compounds have a general formula XYZ, the X and Y atoms represent d-electron transition metals, and Z denotes a sp-electron element. These compounds crystallize in a noncentrosym- metric cubic structure (space group No. 216, C1b) which is ternary ordered. Moreover, in the XYZ structure, the X atom has four Y atoms and four Z atoms as the nearest neighbors, whereas the Y and Z atoms have only four X atoms in their nearest neighbor coordination. In the half-Heusler C1b structure, the XVSb adopts three possible arrangements named phase α, phase β and phase γ in theory, and these atomic arrangements are possible, which should be distinguished, particularly if electronic structure cal- culations are executed, since the correct site assignment is important for the obtained electronic structure [20]. In order to define the correct arrangement of the atomic positions in the crystal and the ground state properties, such as the equilibrium lattice constant (a), bulk modulus (B) and its pressure derivative (B′), the structural optimization of three XVSb (X = Fe, Co and Ni) compounds was performed by minimizing the total energy with respect to the lattice parameter variation. The total energy curves as a function to the volume for the phases α, β and γ is presented in figure 2 for FeVSb, NiVSb and CoVSb [(a), (b) and (c), respectively)]. From this figure, and for the three compounds, the calculated results show that the phase α disposition is energetically better with a magnetic ground state for all alloys XVSb (X = Fe, Co and Ni) than β and γ phases because it has the lowest energy. The lattice constant of equilibrium is 5.7976 Å for FeVSb, 5.8292 Å for CoVSb and 5.9032 Å for NiVSb. This is a good agreement with theoretical studies [13, 21, 22]. The obtained results are given in table 1 and show that the lattice parameter increases with an increasing atomic number of X atom (X = Fe, Co, Ni). As a consequence, the bulk modulus decreases, in accord with the known link between B and the lattice constants: B ∝ V−1 0 , where V0 is the unit cell volume. For comparison, Ahmad et al. [23] found that the lattice constant of SbSrX half-Heusler alloys augments in the following sequence: a0(SbSrC) < a0(SbSrSi) < a0(SbSrGe). As Sb and Sr atoms are the same in the three compounds, this result can be easily explained by taking into consideration the atomic radii of C, Si, Ge: the lattice constant increases with an increasing atomic size of the X element in SbSrX compounds. Figure 2. (Colour online) The total energies per unit cell as a function of the volume for α, β and γ phase for (a) FeVSb, (b) CoVSb and (c) NiVSb in the magnetic phase. 43705-3 M. Mokhtari et al. Table 1.Equilibrium lattice constant a (Å), the bulkmodulus B (GPa) and theminimum energy Emin (Ry), the gap energy (eV) and the magnetic moment for XVSb (X = Fe, Ni, Co). a (Å) B (GPa) B′ Emin (Ry) Eg (eV) m (µB) FeVSb GGA 5.7976 156.1322 4.9062 −17411.534 0.41 −0.00029 5.78 [21] 0.38 [21] mBJ 0.74 0 CoVSb GGA 5.8292 137.9190 5.6156 −17652.871 0.80 0.99994 5.80 [22] 0.38 mBJ 0.92 1.00018 NiVSb GGA 5.9032 121.4953 5.5563 −17907.570 0.36 2.00289 5.786 [13] 5.085 [13] mBJ 0.62 2.00032 The energy of formation of the solid is the difference between the energy of a crystal and its constituent as solid phases at zero temperature, which is given by: ∆H = E(XVSb)bulktot − E(V)bulktot − E(Sb)bulktot − E(X)bulktot , (3.1) where E(XVSb)bulktot is the total energy of the alloy. E(V)bulktot , E(Sb)bulktot and E(X)bulktot are the energies of the fundamental state per atom of each elemental bulk for V, Sb, Fe, Co and Ni. We find that the formation energies of the stoichiometric XVSb (X = Fe, Co and Ni) in half-Heusler structure are −1.23, −4.29 and −1.17 Ry, respectively, which confirms the stability of the alloy in its half-Heusler structure [24, 25]. The band structure and the density of states (DOS) of XVSb (X= Fe, Co, Ni) half-Heusler compounds along the high symmetry directions in the first Brillouin zone are plotted in (figures 3–5), for GGA and TB-mBJ approximations at the equilibrium lattice parameter. The band gap values with other theoretical data are presented in table 1. The density of states of a system represents the number of states at every energy level. We have presented the total density of states (TDOS) and partial density of states (PDOS) of FeVSb in figures 3 (a) and (b). These figures show that there is symmetry between spin-up and spin-down of the spin polarized DOS of FeVSb for both GGA and TB-mBJ approximations. The compound presents an energy gap of 0.42 eV at the Fermi level in both spin-up and spin-down band structure for GGA approximation and an energy gap of 0.74 eV for TB-mBJ approximation which clearly explains that FeTiSb exhibits a semiconductor nature. The magnetic moments of Fe, V and Sb are 0.02047µB, −0.01486µB and 0.00010µB, respectively, for GGA calculations with an effective magnetic moment of −0.00029µB. Meanwhile, the TB-mBJ approximation gives an effective magnetic moment of 0µB. The calculated band structure for half-Heusler CoVSb compound is shown in figures 4 (a) and (b). It can be seen for both GGA and TB-mBJ approximations that the majority-spin states show a semiconductor character, while the minority spin states indicate a metallic nature. The lowest conduction band at point X and the highest valence band at the point Γ form the band gap and are equal to 0.80 eV for GGA approximation and 0.92 eV for mBJ. Ab initio results propose that both the electronic and magnetic properties in these compounds are related to the apparition of the majority-spin gap. CoVSb alloy has 19 valence electrons and the total spin magnetic moment Mtot is given by the relation Mtot = (Ztot−18)µB for the half-Heusler alloys. Where Mtot and Ztot are the total magnetic moment per formula unit and the number of total valence electrons, respectively. The spin magnetic moment is an integer and is equal to 1µB which confirms the HM behaviour for CoVSb with both GGA and mBJ approximations in good agreement with Slater-Pauling rule [26, 27]. The individual magnetic moment of Co, Sb and V atoms are 0.72410µB, −0.04469µB and −1.54423µB for mBJ approximation at normal pressure. The contribution of the atom V to the magnetic moment of the compound is greater compared to the other atom. The band structures with the GGA and mBJ approximations of NiVSb compound along the high symmetry directions in the Brillouin zone are presented in figures 5 (a) and (b). It is clear that the 43705-4 Theoretical study of the structural stability -4 -2 0 2 4 -5 0 5 -12 -8 -4 0 4 8 12 -4 -2 0 2 4 KWXLW E ne rg y (e v) UP GGA FeVSb DownUP Dos(States/ev) En er gy (e v) FeVSb Tot Fe Tot V Tot Sb Tot (a) KWXLW En er gy (e v) GGA Down FeVSb -4 -2 0 2 4 -5 0 5 -12 -8 -4 0 4 8 12 -4 -2 0 2 4 w En er gy (e v) mbj Up FeVSb DownUP KwXLwKXLw Dos(States/ev) En er gy (e v) FeVSb Tot Fe Tot V Tot Sb Tot (b) En er gy (e v) mbj Down FeVSb Figure 3. (Colour online) The spin-projected total density of states of FeVSb with the corresponding band structures for (a) GGA and (b) TB-mBJ approximations. maximum of the valence band is positioned at the point Γ while the minimum of the conduction band is found at point X for both approximations. For this alloy, the (GGA) approximation predicts an indirect band gap of 0.36 eV. However, for the mBJ potential approximation, NiVSb compound has an indirect band gap of 0.62 eV at the (Γ−X) points. To explain the band structure of our compounds, the density of states (DOS) of NiVSb compounds is calculated and plotted in figure 5 within the energy interval from −5 to 5 eV. The obtained (DOS) shows a sharp peak at the valence band and is located at −2.38 eV and −2.91 eV for GGa and mBJ approximations, respectively. These peaks originate from Ni atoms. NiVSb alloy presents a spin magnetic moment of 2µB per formula unit (see table 1) for both GGA and mBJ approximations in good agreement with Slater-Pauling rule (20 − 18 = 2). For mBJ, Sb atom shows a 43705-5 M. Mokhtari et al. -4 -2 0 2 4 -5 0 5 -10 -5 0 5 10 -4 -2 0 2 4 KWXLW En er gy (e v) GGA UP CoVSb Dos(states/ev) En er gy (e v) CoVSb Tot Co Tot V Tot Sb Tot (a) KWXLW En er gy (e v) GGA Down CoVSb -4 -2 0 2 4 -4 -2 0 2 4 -12 -8 -4 0 4 8 12 -4 -2 0 2 4 KWKWXLW En er gy (e v) mbj up CoVSb DownUP Dos (States/ev) En er gy (e v) CoVSb Tot Co Tot V Tot Sb Tot (b) XL W En er gy (e v) mbj Down CoVSb Figure 4. (Colour online) The spin-projected total density of states of CoVSb with the corresponding band structures for (a) GGA and (b) TB-mBJ approximations. negative magnetic moment of −0.06005µB (−0.05196 for GGA) per formula unit whereas Ni, Sb atoms give a positive magnetic moment of 0.11984µB (0.07698 for GGA) and 1.73252µB (1.71898 for GGA) per formula unit, respectively. 4. Conclusion The structural stability, electronic structures, magnetic properties, and half-metallicity of half-Heusler XVSb (X = Fe, Co and Ni) alloys have been investigated by using a full-potential linearized augmented plane wave (FP-LAPW) method of density functional theory (DFT) within the modified Becke and 43705-6 Theoretical study of the structural stability -4 -2 0 2 4 -12 -8 -4 0 4 8 12 -4 -2 0 2 4 KWXLW E ne rg y( ev ) GGA UP NiVSb DownUP Dos(States/ev) E ne rg y( ev ) NiVSb Tot Ni Tot V Tot Sb Tot (a) KWXLW En er gy (e v) GGA Down NiVSb -4 -2 0 2 4 -4 -2 0 2 4 -12 -8 -4 0 4 8 12 -4 -2 0 2 4 KWXLW En er gy (e v) mbj UP NiVSb DownUP Dos(States/ev) En er gy (E v) NiVSb Tot Ni Tot V Tot Sb Tot (b) KWXLW En er gy (e v) mbj Down NiVSb Figure 5. (Colour online) The spin-projected total density of states of NiVSb with the corresponding band structures for (a) GGA and (b) TB-mBJ approximations. Johnson potential (mBJ) exchange correlation potential and the generalized gradient approximation (GGA). For different structures, the total energy calculations show that the most stable arrangement, where Fe, Co and Ni occupy the (0, 0, 0) and V, Sb occupies the (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) positions, respectively. The electronic band structure calculations show that the compounds CoVSb and NiVSb exhibit a half-metallic ferromagnetic (HMF) property with a magnetic moment of 1µB and 2µB per formula unit at their equilibrium volume for both GGA and mBJ approximations. It is also found that FeVSb presents a semiconductor nature with an energy gap of 0.41 eV and 0.74 eV for GGA and mBJ approximations, respectively. Moreover, negative value of the formation energy of these compounds confirms that these compounds are stable and these compoundsmay be useful for spintronics applications. 43705-7 M. Mokhtari et al. References 1. Shrivastava D., Sanyal S.P., J. 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Rev., 1938, 54, 899–904, doi:10.1103/PhysRev.54.899. 43705-8 https://doi.org/10.1016/j.jallcom.2018.02.208 https://doi.org/10.1088/0953-8984/15/43/014 https://doi.org/10.1016/j.progsolidstchem.2011.02.001 https://doi.org/10.1103/PhysRevLett.50.2024 https://doi.org/10.1016/j.ssc.2012.11.009 https://doi.org/10.1103/RevModPhys.80.315 https://doi.org/10.1007/s10948-018-4568-0 https://doi.org/10.3367/UFNr.0164.199407b.0705 https://doi.org/10.1070/PU1994v037n07ABEH000033 https://doi.org/10.1103/RevModPhys.76.323 https://doi.org/10.1103/PhysRevB.62.R4790 https://doi.org/10.1038/45509 https://doi.org/10.1016/j.ijleo.2011.12.052 https://doi.org/10.1016/j.commatsci.2014.08.049 https://doi.org/10.1103/PhysRevLett.102.226401 https://doi.org/10.1063/1.4775680 https://doi.org/10.1016/j.commatsci.2012.08.026 https://doi.org/10.1103/PhysRev.140.A1133 https://doi.org/10.1073/pnas.30.9.244 https://doi.org/10.1016/B978-0-444-59593-5.00001-5 https://doi.org/10.1103/PhysRevB.95.024411 https://doi.org/10.1016/S0925-8388(99)00549-6 https://doi.org/10.1016/j.jmmm.2014.10.108 https://doi.org/10.1524/zkri.218.11.740.20305 https://doi.org/10.1007/BF00929560 https://doi.org/10.1103/PhysRev.49.931 https://doi.org/10.1103/PhysRev.54.899 Theoretical study of the structural stability Теоретичне дослiдження структурної стiйкостi, електронних i магнiтних властивостей XVSb (X = Fe, Ni i Co) напiв-Гойслерiвських сполук M.Мохтарi1,2, Ф. Даман2, Г. Бенабделла3, Л. Зекрi1, С. Беналья2, Н. Зекрi1 1 Унiверситет природничих наук i технологiй iм.Мохамеда Будiафа м. Оран, USTO-MB, LEPM, BP 1505, 31000 Оран, Алжир 2 Iнститут природничих наук i технологiй, Унiверситетський центр м. Тiссемсiлт, 38000 Тiссемсiлт, Алжир 3 Лабораторiя обчислювальної фiзики матерiї, унiверситет м. Сiдi-Бель-Аббес 22000, Алжир Структурнi, електроннi та магнiтнi властивостi напiв-Гойслерiвських сполук XVSb (X = Fe, Co i Ni) дослiдже- но з використанням теорiї функцiоналу густини разом з узагальненим градiєнтним наближенням (GGA) та Тран-Блаха модифiкованим Беке-Джонсон (TB-mBJ) наближенням обмiнного потенцiалу. Встановлено, що напiвметалiчнi щiлини загалом достатньо розширенi за рахунок mBJ у порiвняннi з наближенням GGA. Магнiтнi властивостi XVSb (X = Fe, Co i Ni) добре визначенi в межах mBJ при точному цiлому зна- ченнi магнiтного моменту.Ширина заборонених зон, отримана з TB-mBJ, добре узгоджується з наявними теоретичними даними. FeVSb проявляє напiвпровiдниковий характер. CoVSb i NiVSb показують напiв- металiчну поведiнку при сумарному магнiтному моментi 1µB i 2µB, що добре узгоджується з правиломСлейтера-Паулiнга. Видається, що цi сплави є потенцiйними кандидатами для використання у спiнтрон- них пристроях. Ключовi слова: першопринципнi розрахунки, напiв-Гойслерiвськi сплави, структурнi властивостi, магнiтнi властивостi 43705-9 Introduction Method description Results and discussions Conclusion

Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds

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