Structural and electronic properties of III–V scandium compounds

Maachou, Asma; Amrani, B.; Driz, M.

doi:10.1016/j.physb.2006.06.145

Cited by 61 publications

(45 citation statements)

References 14 publications

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“…2b) in B 1 and B 2 Fig. 2), and agree well with those reported by Maachon et al [6]. The calculated transition volume values (V T ) are presented in Table 1.…”

Section: Methodssupporting

confidence: 90%

“…The calculated values of a, B, and B 0 for ScN and ScP are given in Table 1. The value of bulk modulus of ScN is larger as compared to ScP [9], but agrees well with the measured one [6], and other theoretical results [5,10]. The value of pressure derivative B 0 falls in the range 3-5, which is the case for most binary systems [23].…”

Section: Methodssupporting

confidence: 89%

“…The ground-state properties of ScN have been investigated by Takauchi [5] using fullpotential linearized augmented plane wave calculations that revealed that NaCl structure is the most stable one in the ground state with almost zero indirect bandgap. Recently, the ground-state properties and high-pressure structural phase transition (B 1 -B 2 ) of ScX (X ¼ N, P, As, Sb) compounds have been studied by Maachou et al [6] and Tebboune et al [1], emphasizing the metallic behavior of these compounds. Bouhemadou and Khenata [7] have studied the structural stability and elastic properties of ScSb and YSb under pressure using a full-potential augmented plane-wave (PW) plus local orbitals (FP-APWC þ lo) method.…”

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Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure

Pandit

Rakshit

Sanyal

2010

Physica Status Solidi (b)

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The structural, electronic, and elastic properties of ScN and ScP in NaCl (B 1 phase) and CsCl (B 2 phase) structures and the phonon dispersion at ambient and high pressure, close to phase transition, have been investigated by using first-principles pseudopotential method in the framework of density functional theory with the generalized gradient approximation. It is found that both compounds are stable in B 1 phase at ambient pressure and undergo a structural phase transition to B 2 phase at 368.76 and 247.56 GPa, respectively. ScN is a semiconductor and ScP is semimetallic at ambient pressure (B 1 phase), whereas both the compounds are metallic at high pressure (B 2 phase). The calculated lattice parameter (a), bulk modulus (B), and their first-order pressure derivative (B 0 ) are in good agreement with previous calculations. The elastic constants (C 11 , C 12 , and C 44 ) have been calculated in both phases. We also report the phonon structure of these compounds at ambient and close to the phase-transition pressure and compared among themselves. It is shown that their phonon structures are consistent with electronic properties at ambient and high pressures. Near B 1 -B 2 transition, the LA mode at X-point softens considerably leading to structural instability.

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“…2b) in B 1 and B 2 Fig. 2), and agree well with those reported by Maachon et al [6]. The calculated transition volume values (V T ) are presented in Table 1.…”

Section: Methodssupporting

confidence: 90%

Section: Methodssupporting

confidence: 89%

mentioning

confidence: 99%

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Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure

Pandit

Rakshit

Sanyal

2010

Physica Status Solidi (b)

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“…ScSb 5.687 6.297 [3] 5.797 [13] 94.73 70.9 [3] 71.3 [13] 2.415 3.47 [3] 3.65 [13] La Figure (2.a), and it noticed that its behavior slightly deviates from Vegard's law [14]. The lattice constant increases with increasing the La concentration.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

“…LaSb and ScSb crystallize more probably in the rocksalt (B1) phase with a possible transition to the tetragonal phase for LaSb [2] and the CsCl (B2) phase for ScSb [3] under pressure. In their rocksalt (B1) ground state phase, the two materials LaSb [4,5] and ScSb [3] have a metallic behavior.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and optical properties of LaxSc1-xSb alloys

Ghezali¹

2015

AIP Conference Proceedings

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Abstract.We present calculations of the structural, electronic and optic properties of LaxSc1-xSb ternary alloys for 0≤x≤1, by using the first principle full potential linear muffin-tin orbital (FPLMTO) method based on the local density approximation (LDA). the lattice constant, bulk modulus, electronic band structures, density of state and optical properties such as dielectric functions, refractive index and extinction coefficient are calculated and discussed for (x=0.25, 0.5 and 0.75). Our results agree well with the available data in the literature.

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First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

López‐Pérez

Simon-Olivera

González‐Hernández

et al. 2013

Physica Status Solidi (b)

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Structural, electronic, and thermodynamic properties of Sc1−x Alx As alloys were studied using first‐principles approaches. The calculations are based on full‐potential linearized‐augmented plane wave (FP‐LAPW) method, within density functional theory (DFT). The exchange‐correlation effect is treated by both local‐density approximation (LDA) and generalized‐gradient approximation (GGA). In the latter approach, both Perdew‐Burke–Ernzerhof (PBE) and Engel–Vosko (EV) functionals of the exchange‐correlation energy were used. Given that the binary precursor compounds ScAs and AlAs crystallize in rock‐salt and zinc‐blende, respectively, we made calculations for the ternary alloys in these two phases. The effect of composition x on structural parameters, band‐gap energies, mixing enthalpies, and phase diagrams was analyzed for x=0, 0.25, 0.5, 0.75, 1. The effect of atomic composition on lattice constant, bulk modulus, and band‐gap energy shows nonlinear dependence on composition x. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus and gap‐energy from linear concentration dependence (LCD) were found. We have found a metallic character for rock‐salt Sc1−x Alx As alloys, while the zinc‐blende Sc1−x Alx As alloys are semiconductors. Our results show that the band‐gap undergoes a direct (X→X)’to‐indirect (Γ→X) transition at a given aluminium composition. The physical origin of the band‐gap bowing in zinc‐blende Sc1−x Alx As alloys was investigated. To study the thermodynamic stability of Sc1−x Alx As alloys, a regular‐solution model was used. The calculated excess mixing enthalpy is positive over the entire aluminum composition range. \end Newabstract

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Structural and electronic properties of III–V scandium compounds

Cited by 61 publications

References 14 publications

Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure

Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure

Structural, electronic and optical properties of LaxSc1-xSb alloys

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

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Structural and electronic properties of III–V scandium compounds

Cited by 61 publications

References 14 publications

Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure

Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure

Structural, electronic and optical properties of LaxSc1-xSb alloys

First‐principles study of the structural, electronic, and thermodynamic properties of Sc1 — x Alx As alloys

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First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys