کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1504899 1511006 2013 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of the pressure-induced B3–B1 phase transition in Cd1−xMnxTe
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Theoretical study of the pressure-induced B3–B1 phase transition in Cd1−xMnxTe
چکیده انگلیسی

The high pressure phase transition in Cd1−xMnxTe (0 ≤ x ≤ 0.5), which is from the cubic zinc-blende structure (B3) to the NaCl structure (B1), is investigated by using first principles spin-polarized LCAO calculations based on the density functional theory (DFT) formalism. The calculations indicate that the transition pressure of the B3-to-B1 structural phase transformation depends on the Mn content of the sample. This result is consistent with the expectation that the substitution of Cd by Mn in CdTe tends to perturb the tetrahedral coordination geometry and thereby to destabilize the B3 structure. Several structural properties (equilibrium lattice constant, bulk modulus, transition pressure, etc.) of Cd1−xMnxTe (x = 0.0, 0.25 and 0.5) CdTe have been calculated, which are in agreement with the previous results.

Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 16, February 2013, Pages 117–120
نویسندگان
, , ,