کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5491804 1525128 2017 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study
ترجمه فارسی عنوان
خواص دینامیکی ساختاری، الاستیک و شبکه فلزات قلیایی تلورید: مطالعه اولیه اولویت
کلمات کلیدی
فلز قلیایی تلورید، اولین محاسبه اصول، ثابتهای انعطاف پذیر، پراکندگی فونون، خواص دی الکتریک،
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
چکیده انگلیسی
We report a detailed first-principles density functional calculations to understand the systematic trends for crystal structure, elastic and lattice dynamical properties of the anti-fluorite alkali metal tellurides M2Te depending from the type of the M cations (M are Li, Na, K and Rb). The calculated equilibrium lattice parameters are in very good agreement with the available experimental data. Single-crystal and polycrystalline elastic moduli and their related properties of the title compounds were calculated via the stress-strain method. The relatively weak values of the calculated elastic moduli demonstrate the weak resistance of these compounds to applied external forces. Phonon dispersion curves throughout the Brillouin zone and corresponding density of states were calculated using the linear response approach. No imaginary phonon modes were found, which indicate the dynamical stability of the examined materials. The atomic displacements at Γ point were determined. Low-frequency dielectric properties and infrared response were investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 521, 15 September 2017, Pages 204-214
نویسندگان
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