کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1595579 1515683 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural transition of Li3N under high pressure: A first-principles study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Structural transition of Li3N under high pressure: A first-principles study
چکیده انگلیسی

We theoretically study the electronic properties and pressure induced solid–solid phase transition of Li3N by first-principles calculations. The calculations indicate a pressure-induced structural phase transition above 1.5GPa from the ambient P6/MMMP6/MMM hexagonal phase (α-Li3N) to a layered hexagonal phase (β-Li3N, P63/MMC) which is accompanied by a 21.6% volume collapse. Above 38.8 GPa, β-Li3N transforms into γ-Li3N (Fm3̄m), and the recently reported new α′α′-phase (P-3M1P-3M1) is not stable under high pressure. The analysis of electronic density of states suggests that various Li3N polymorphs are insulators, and the band gap is broadened with further compression.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 149, Issues 15–16, April 2009, Pages 612–615
نویسندگان
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