کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714258 | 1025578 | 2012 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic, elastic, optical properties of rutile TiO2 under pressure: A DFT study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The electronic, elastic constants and optical properties of rutile TiO2 have been investigated using first principle pseudopotential method within generalized gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE). The calculated volume, bulk modulus and pressure derivative of bulk modulus are in good agreement with previous experimental and computational results. An underestimated band gap (1.970 eV) along with the higher density of states and expanded energy bands around the fermi level is obtained. Calculated elastic constants satisfying the Born stability criteria suggest that rutile TiO2 is mechanically stable under higher hydrostatic pressure. The acoustic wave speeds in [1 0 0], [0 1 0], [0 0 1], [1 1 0] and [45° to [1 0 0] and [0 0 1]] directions are predicted using the investigated elastic constants. The dielectric constant is identified with respect to electronic band structure and is utilized to derive the other optical properties like refractive index, energy loss function, reflectivity and absorption. The effect of hydrostatic pressure (0-70 GPa) is described for listed properties. Our investigated results are in good accord with the existing theoretical and experimental results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 6, 15 March 2012, Pages 958-965
Journal: Physica B: Condensed Matter - Volume 407, Issue 6, 15 March 2012, Pages 958-965
نویسندگان
Tariq Mahmood, Chuanbao Cao, Waheed S. Khan, Zahid Usman, Faheem K. Butt, Sajad Hussain,