Structural and electronic properties of ScSb, ScAs, ScP and ScN

Tebboune, A.; Rached, D.; Benzair, Abdelnour; Sekkal, Nadir; Belbachir, Ahmed Hafid

doi:10.1002/pssb.200541356

Cited by 49 publications

(38 citation statements)

References 13 publications

(25 reference statements)

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“…at T=0 K. In figure 3, the difference between the enthalpy of the CsCl and RS structures (∆H CsCl−RS ) decreases to zero at the transition pressure of 285.2 GPa. The present transition pressure is found to be smaller than the ones (341 GPa [9], 332.75 GPa [11]) calculated directly from the slope of the common tangent.…”

Section: Methods Of Calculationscontrasting

confidence: 77%

“…35 and 195.95 GPa found for RS-ScN within EV ex -PW co -GGA and PBE-GGA's, respectively, are the best ones providing the measured value of 182∓40 GPa [1]. The present bulk moduli of EV ex -PW co -GGA and PBE-GGA's are also found to be in the range of 196-202 GPa defined by the corresponding results of ab-initio PP and FP-LAPW calculations within PBE-GGA and PCVJPSF-GGA [9,11] and PBE-GGA [9,10] at the cross point. Therefore, the necessary pressure providing the transition from RS to CsCl corresponds to the zero difference between the enthalpy of the structures.…”

Section: Methods Of Calculationsmentioning

confidence: 64%

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A comparative study for structural and electronic properties of single-crystal ScN

Mohammad¹,

Katırcıoğlu²

2011

Condens. Matter Phys.

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A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EVex-PWco-GGA, and EVex-GGA-LDAco schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases. According to all approximations used in this work, the RS phase is the stable ground state structure and makes a transition to CsCl phase at high transition pressure. While PBE-GGA and EVex-PWco-GGA's have provided better structural features such as equilibrium lattice constant and bulk modulus, only EVex-PWco-GGA and EVex-GGA-LDAco's have given the non zero, positive indirect energy gap for RS-ScN, comparable with the experimental ones. The indirect band gap of ScN in RS phase is enlarged to the corresponding measured value by EVex-PWco-GGA+U SIC calculations in which the Coulomb self and exchangecorrelation interactions of the localized d-orbitals of Sc have been corrected by the potential parameter of U. The EVex-PWco-GGA calculations have also provided good results for the structural and electronic features of ScN in ZB, WZ, and CsCl phases comparable with the theoretical data available in the literature. EVex-PWco-GGA and EVex-PWco-GGA+U SIC schemes are considered to be the best ones among the others when the structural and electronic features of ScN are aimed to be calculated by the same exchange-correlation energy approximations.

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Section: Methods Of Calculationscontrasting

confidence: 77%

Section: Methods Of Calculationsmentioning

confidence: 64%

A comparative study for structural and electronic properties of single-crystal ScN

Mohammad¹,

Katırcıoğlu²

2011

Condens. Matter Phys.

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“…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.…”

mentioning

confidence: 99%

“…The structural, optical, magnetic, and electronic properties of scandium pnictides have been studied both experimentally and theoretically [1][2][3][4][5][6][7][8][9][10]. From the point of view of theoretical studies it, however, remained controversial as to whether ScN along with its other members in the Sc-pnictogen series is metallic or a semiconductor [1].…”

mentioning

confidence: 99%

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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“…No significant differences in contrast in the STEM images can be seen between the regions with cubic stacking (these are effectively one large stacking fault) and the rest of the material, indicating minimal compositional differences. However, the zinc blende phase of GaN has a band gap approximately 0.2 eV lower than that of hexagonal GaN 25,26 , and the band gap of zinc-blende ScN is expected to be lower than that of zinc-blende GaN 27 , such that the band gap of the inclusions should decrease with increasing Sc content. Therefore, we conclude that inclusions of the zinc blende phase are the cause of the apparent reduction in band gap with increasing Sc content.…”

mentioning

confidence: 99%

Band gaps of wurtzite ScxGa1−xN alloys

Tsui

Goff

Rhode

et al. 2015

Applied Physics Letters

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Optical transmittance measurements on epitaxial, phase-pure, wurtzite-structure Sc x Ga 1-x N films with 0 ≤ x ≤ 0.26 showed that their direct optical band gaps increased from 3.33 eV to 3.89 eV with increasing x, in agreement with theory. These films contained I 1 -and I 2 -type stacking faults. However, the direct optical band gaps decreased from 3.37 eV to 3.26 eV for Sc x Ga 1-x N films which additionally contained nanoscale lamellar inclusions of the zincblende phase, as revealed by aberration-corrected scanning transmission electron microscopy. Therefore we conclude that the apparent reduction in Sc x Ga 1-x N band gaps with increasing x is an artefact resulting from the presence of nanoscale zinc-blende inclusions.

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Structural and electronic properties of ScSb, ScAs, ScP and ScN

Cited by 49 publications

References 13 publications

A comparative study for structural and electronic properties of single-crystal ScN

A comparative study for structural and electronic properties of single-crystal ScN

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

Band gaps of wurtzite ScxGa1−xN alloys

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