کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1809080 1525181 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential
چکیده انگلیسی

We report Compton profiles of SnS and SnTe at a momentum resolution of 0.34 a.u. using a 20 Ci 137Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals (LCAO) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify the substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin–orbit interaction within the PBEsol exchange-correlation potential.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 465, 15 May 2015, Pages 21–28
نویسندگان
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