کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1592578 1515640 2013 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and electronic properties of BaCrO4 at high-pressures
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Structural and electronic properties of BaCrO4 at high-pressures
چکیده انگلیسی

Particle swarm optimization technique was applied to a structural search, yielding a high-pressure phase of BaCrO4, i.e. orthorhombic P212121 phase (stable>16 GPa). The P212121 structure consists of [CrO4] tetrahedra and ionized Ba, and can be viewed as a strong distortion of the low-pressure Pnma structure. Analysis of X-ray diffraction spectrum suggested that P212121 structure might be the experimentally observed high-pressure phase at pressures above 9 GPa, which was previously identified as monoclinic P21/m structure. Moreover, the calculated electronic structure suggests that P212121 structure is a semi-conductor with a band gap of 2.63 eV.


► We predicted a pressure-induced Pnma→P212121 phase transition for BaCrO4.
► The P212121 structure is possibly the recently observed new phase.
► The P212121 structure is a strong distortion of the low-pressure Pnma structure.
► The P212121 structure is a semiconductor with a band gap of 2.63 eV.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 155, February 2013, Pages 45–48
نویسندگان
, , , ,