TY - JOUR
T1 - First-principles calculations of the high-pressure behavior, electronic, magnetic, and elastic properties of praseodymium pnictides
T2 - PrX (X = P, As and Bi)
AU - Ghellab, T.
AU - Baaziz, H.
AU - Charifi, Z.
AU - Latelli, H.
AU - Ahmad, Mais Jamil A.
AU - Telfah, Mahmoud
AU - Alsaad, Ahmad
AU - Telfah, Ahmad
AU - Hergenröder, Roland
AU - Sabirianov, Renat
N1 - Funding Information:
The authors (T. Ghellab, Z. Charifi, and H. Baaziz) would like to thank the general directorate for scientific research and technological development for their financial support during the realization of this work.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/3/15
Y1 - 2022/3/15
N2 - We report ab-initio calculation of the structural, magnetic, elastic, and electronic properties of the PrX (X = P, As and Bi). The structural stability and phase transition of PrX (X = P, As, Bi) compounds in (NaCl-type), (CsCl-type), (Zinc blende-type), WC-Bh (Hexagonal) and L10 (Tetragonal) structures in ferromagnetic state are investigated using the augmented plane wave plus local orbital (APW + lo) method within GGA + U, and mBJ-GGA + U approximations. Careful inspection of electronic properties indicates that most of the compounds exhibit half-metallic behavior. The total magnetic moment of all investigated compounds is obtained to be 2 µB. The mechanical stability test performed on the computed elastic constants Cij demonstrate that investigated compounds are mechanically stable. To elucidate chemical stability, chemical bonds are investigated and found to be mainly characterized by an ionic-covalent mixture. Moreover, elastic anisotropy of all compounds is calculated. Subsequently.
AB - We report ab-initio calculation of the structural, magnetic, elastic, and electronic properties of the PrX (X = P, As and Bi). The structural stability and phase transition of PrX (X = P, As, Bi) compounds in (NaCl-type), (CsCl-type), (Zinc blende-type), WC-Bh (Hexagonal) and L10 (Tetragonal) structures in ferromagnetic state are investigated using the augmented plane wave plus local orbital (APW + lo) method within GGA + U, and mBJ-GGA + U approximations. Careful inspection of electronic properties indicates that most of the compounds exhibit half-metallic behavior. The total magnetic moment of all investigated compounds is obtained to be 2 µB. The mechanical stability test performed on the computed elastic constants Cij demonstrate that investigated compounds are mechanically stable. To elucidate chemical stability, chemical bonds are investigated and found to be mainly characterized by an ionic-covalent mixture. Moreover, elastic anisotropy of all compounds is calculated. Subsequently.
KW - Elastic properties
KW - Electronic properties
KW - Hubbard
KW - Magnetic moment
KW - Mechanical stability
KW - Rare earths
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U2 - 10.1016/j.jmmm.2021.168919
DO - 10.1016/j.jmmm.2021.168919
M3 - Article
AN - SCOPUS:85120745726
SN - 0304-8853
VL - 546
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
M1 - 168919
ER -