Structural properties and new phase transitions of ScN using FP-LMTO method |
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Authors: | Houria BerkokAbdelghani Tebboune MN Belkaid |
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Institution: | Laboratoire d''Analyse et d''Application des Rayonnements, Département de Physique, Faculté des Sciences, Université des Sciences et Technologies d''Oran (USTO), BP 1505 El Menaouer, Oran 31000, Algeria |
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Abstract: | By full potential linear muffin-tin orbitals (FP-LMTO) method, we have studied the phase transitions of ScN under high pressures. The local density (LDA) approximation was used for the exchange and correlation energy density functional. The most important result is the prediction of the possibility of two phase transitions from the cubic rocksalt (NaCl) structure to the orthorhombic CaSi (Cmmc) structure above 252.5 GPa and to the tetragonal AuCu (P4/mmm) structure at 303.017 GPa, the first one (NaCl-CaSi) occurring at a lower pressure than the well known NaCl to CsCl transition (found here to be 324 GPa). |
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Keywords: | ScN Structural properties Phase transition FP-LMTO method |
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