Structural phase stability, elastic parameters and thermal properties of YN from first-principles calculation

Abstract

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

“…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].…”

“…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.…”

“…4 -Enthalpy difference H versus pressure for B2 phase of YN compound. The reference enthalpy is set for the rocksalt phase (B1) Table 5 -Calculated values of the phase transition pressure Pt (GPa) of both ScN and YN semiconducting compounds with other theoretical data [10,11,13,14,[16][17][18][19][20] We also report that for ScN a transition pressure from B1 to L10 occurs at around 1036 GPa.…”

“…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].…”

Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods

“…For the zinc-blende (B3) phase of both binary compounds, it is observed that our results obtained for lattice parameter (a) are very close to the theoretical data. Also, our calculated values of bulk modulus are in good agreement with the results given in the ref [56] and [30] for both binary compounds respectively. Consequently, for concentrations x=0.25, 0.5, and 0.75, none of the measured /theoretical results are available in the literature for comparison.…”