First-principles study of the lattice dynamics of Sb2S3

• المؤلفون الرئيسيون: Liu, Yun, Eddie Chua, Kun Ting, Sum, Tze Chien, Gan, Chee Kwan
• مؤلفون آخرون: School of Physical and Mathematical Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2014
• الموضوعات: DRNTU::Science::Physics; DRNTU::Science::Chemistry
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/105179; http://hdl.handle.net/10220/20435
• المؤسسة: Nanyang Technological University

We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account using a mixed-space approach, resulting in the splitting of...