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

Автор(ы) R. Yagoub1, A. Hadjfatah2, S. Louhibi-Fasla2, S. Daoud3, S. Bahlouli1 , A. Haichour2, C. Zegadi2

1Laboratory of Plasma Physics Materials Conductor and their Applications LPPMCA, USTO El-Mnaouer, Oran 31000, Algeria

2Laboratory of Micro and Nanophysics (LaMiN), National Polytechnic School of Oran, ENP Oran-Maurice AUDIN, BP1523 El-Mnaouer, Oran 31000, Algeria

3Laboratoire Matériaux et Systèmes Electroniques, Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj 34000, Algérie


Выпуск Том 12, Год 2020, Номер 5
Даты Received 21 August 2020; revised manuscript received 15 October 2020; published online 25 October 2020
Ссылка R. Yagoub, A. Hadjfatah, S. Louhibi-Fasla, et al., J. Nano- Electron. Phys. 12 No 5, 05009 (2020)
PACS Number(s), 71.15.Mb, 71.20.Eh
Ключевые слова DFT (21) , Rare earth mononitrides (RENs), Structural phase transition, FPLMTO.

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.Keywords: DFT, Rare earth mononitrides (RENs), Structural phase transition, FPLMTO.

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