کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5491889 1525134 2017 21 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic and magnetic properties of antiferromagnetic TbAs via modified Becke Johnson potential plus an on-site Coulomb U
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Electronic and magnetic properties of antiferromagnetic TbAs via modified Becke Johnson potential plus an on-site Coulomb U
چکیده انگلیسی
In this work, theoretical study of structural, elastic, electronic properties and magnetic ordering of Terbium arsenide (TbAs) in NaCl-B1 and CsCl-B2 phases are investigated using first-principles calculations based on the full-potential augmented plane wave plus local orbitals (FP-L/APW ‏+ lo) method within the framework of density functional theory (DFT) in the generalized gradient approximation (GGA) with the on-site Hubbard Ueff parameter (GGA+U). At ambient conditions Terbium monopnictides stabilize in NaCl (B1) structure. The calculations indicate that there exists a phase transition from the NaCl-type (B1) structure to CsCl-type (B2) structure at the transition pressure of 16 GPa. The calculated structural parameters, such as the lattice constant, bulk modulus and second-order elastic constants, are presented. Elastic constants and their related parameters such as Poisson's ratio, Young modulus and shear modulus were calculated. The anti-ferromagnetic of type II state is found to be the most stable than the other possible phases, which is in agreement with experiment. By varying the Hubbard U parameter from 0 to 10 eV, a detailed study of magnetism of this compound via the density of states DOS, is presented. We find that semiconducting band structures can be obtained using the modified Becke-Johnson potential plus an on-site Coulomb U (the mBJ+U approach).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 515, 15 June 2017, Pages 112-117
نویسندگان
, , ,