Ab initio calculations of yttrium nitride: structural and electronic properties

Zerroug, S.; Sahraoui, F. Ali; Bouarissa, N.

doi:10.1007/s00339-009-5243-x

Cited by 58 publications

(50 citation statements)

References 21 publications

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“…This compound is presently one of the most important candidates for hardness and corrosion‐resistant coating with nontoxic and nonstick nature . Specifically, in recent years, the interest is also fueled within the microelectronic industry because fcc‐YN could also be utilized constructively as an electrically conducting barrier for electronic devices, and maybe, even as an active layer for diodes and transistors . Therefore, the study of the electronic, mechanical, and thermodynamic properties of YN have prominent meaning in scientific and technological fields.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculation of the electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure

Jin

2013

Phys. Status Solidi B

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The electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure have been systematically investigated by using the projector augmented wave method. The calculated results compare very well with available experimental and theoretical results. To properly describe the electronic properties, the generalized gradient approximation GGA(PW91) + U and GGA(PBE) + U theoretical formalisms have been employed. Generally, the PW91 functional provides a slightly more optimal agreement with other theoretical results at lower U energy than PBE does. We calculated the elastic constants of YN based on the GGA and GGA + U methods, and obtained the elastic moduli, brittle/ductile characteristics, Possion's ratio, the hardness, various wave velocities, and Debye temperature of YN. It is shown that Hubbard U correction has a certain impact on the mechanical properties of YN. The heat capacity Cv and the entropy S in the temperature range of 0–2200 K are obtained based on the phonon method and the Debye model. It is revealed that the entropies obtained by the two methods are consistent with the experiment results. The dependencies of the heat capacity Cp, Debye temperature, the Grüneisen parameter, and the thermal expansion coefficient on pressure and temperature are also obtained in the ranges of 0–120 GPa and 0–2200 K by using the Debye model.

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Section: Introductionmentioning

confidence: 99%

Ab initio calculation of the electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure

Jin

2013

Phys. Status Solidi B

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“…Several groups reported the rocksalt crystal structure for YN with lattice constants between 4.8 and 4.9Å [12][13][14][15]. No other crystal structure has been experimentally reported for YN, but a recent first principle calculation compared the wurtzite and bcc structures to the rocksalt structure (the latter was the most stable) [16]. Although no measurement has been reported, studies predicted an indirect bandgap for YN of 0.8 eV [16], 0.85 eV [17], and 0.544 eV [18].…”

Section: Introductionmentioning

confidence: 99%

“…No other crystal structure has been experimentally reported for YN, but a recent first principle calculation compared the wurtzite and bcc structures to the rocksalt structure (the latter was the most stable) [16]. Although no measurement has been reported, studies predicted an indirect bandgap for YN of 0.8 eV [16], 0.85 eV [17], and 0.544 eV [18]. Yttrium nitride is also predicted to exhibit a high Mn solubility, which could impart it will good magnetic properties while retaining its semiconductor properties [19].…”

Section: Introductionmentioning

confidence: 99%

Sublimation crystal growth of yttrium nitride

Du¹,

Edgar²,

Peascoe-Meisner³

et al. 2010

Journal of Crystal Growth

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“…It is known that YN is a transition metal compound with semiconductor behavior similar to ScN [17]. Several groups have investigated YN using first principles calculations with results indicating that YN crystallizes in a rock-salt structure with a metastable wurtzite structure [17][18][19].…”

Section: Introductionmentioning

confidence: 99%

“…Several groups have investigated YN using first principles calculations with results indicating that YN crystallizes in a rock-salt structure with a metastable wurtzite structure [17][18][19]. Recently YN thin films have been fabricated by reactive laser ablation [20].…”

Section: Introductionmentioning

confidence: 99%