Structural properties and new phase transitions of ScN using FP-LMTO method

Berkok, Houria; Tebboune, A.; Belkaid, M.N.

doi:10.1016/j.physb.2011.07.006

Cited by 10 publications

(7 citation statements)

References 26 publications

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“…Our results of the equilibrium structural parameters, bulk modulus and the pressure derivative of the bulk modulus of both ScN and YN semiconducting compounds in B1, B2, B3 and B4 phases are summarized in Table 2 and Table 3 together with those of the literature [5,[15][16][17][18][19][20]. We notice that our values of different parameters are in general in agreement with those obtained from other calculations [5,10,11,13,14] and experimental works [12,15].…”

Section: Eos Parameterssupporting

confidence: 90%

“…Our results of the structural parameters of both ScN and YN materials in three other phases (A3, A5, and L10) are presented and summarized in Table 4. Except the results predicted by Berkok et al [16] for L10 phase, to the best of our knowledge, there are no other data existing in the literature on the structural parameters for both ScN and YN compounds in A3 and A5 phases.…”

Section: Eos Parameterscontrasting

confidence: 54%

“…From Table 5, it can be observed that our values of the phase transition pressure Pt (GPa) of both ScN and YN semiconducting compounds are in general slightly higher than other theoretical results [10,11,13,14,[16][17][18][19][20]. In the present work, we have also predicted some other transitions.…”

Section: Structural Phase Transitionsupporting

confidence: 54%

“…Our calculations show that a transition from NaCl-type (B1) to CsCl-type (B2) may occur at pressures of ∼ 412 GPa for ScN and ∼ 198.5 GPa for YN. Our results of the transition pressure (Pt) from NaCl-type (B1) to CsCl-type (B2) configuration of both ScN and YN semiconducting compounds are summarized in Table 5 together with those of the literature [10,11,13,14,[16][17][18][19][20].…”

Section: Structural Phase Transitionmentioning

confidence: 87%

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First Principles Study of Rare Earth Mononitrides ScN and YN under Pressure

Yagoub¹,

Hadjfatah²,

Louhibi-Fasla³

et al. 2020

J. Nano- Electron. Phys.

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We report the study of high-pressure phases of YN and ScN compounds, using a recent version of the full potential linear muffin-tin orbital (FPLMTO) method, which enables an accurate treatment of the interstitial regions. The local density approximation (LDA) was used for the exchange and correlation energy density functional. Calculations are given for lattice parameters, bulk modulus and its first derivatives in different structures. Under compression, we found that ScN transforms from NaCl-type structure (B1) to Beta-Sn-type (A5) at a pressure of around 301.3 GPa, with a direct energy gap at Γ of about 0.108 eV. This transition B1 to A5 takes place at a lower pressure than the well-known transition NaCl-type structure (B1) to CsCl-type structure (B2) (found here to be 412 GPa). Our calculations also show that YN transforms from B1 to B2 at a pressure of around 198.5 GPa.

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Section: Eos Parameterssupporting

confidence: 90%

Section: Eos Parameterscontrasting

confidence: 54%

Section: Structural Phase Transitionsupporting

confidence: 54%

Section: Structural Phase Transitionmentioning

confidence: 87%

See 2 more Smart Citations

First Principles Study of Rare Earth Mononitrides ScN and YN under Pressure

Yagoub¹,

Hadjfatah²,

Louhibi-Fasla³

et al. 2020

J. Nano- Electron. Phys.

View full text Add to dashboard Cite

show abstract

“…YN is also expected to be transformed to the CsCl (B2) phase under high pressure [17,18,39]. Recently, Berkok et al [33] predicted that the possibility of two other phase transitions from cubic rock-salt (B1) structure to the orthorhombic CaSi (Cmmc) structure above 252.5 GPa and to the tetragonal AuCu (P4/mmm) structure at 303.017 GPa. Previously, we have found that the hexagonal phase named h-MgO (A3) is a metastable phase and that it is more stable than the wurtzite structure (B4) because its minimum was 0.12 eV/ unit cell (34%) lower than the minimum of B4 [18].…”

Section: Structural Propertiesmentioning

confidence: 99%