...-use rights only Full-Heusler alloys Density functional theory Thermoelectric applications Optoelectronic devices Developing interest in the field of magneto-electronics or spin-electronics has increased the interest of researchers in half-ferromagnetic materials over the last 10 years...

... Source(s): Hsin-Yi Liu's own work First principles Electronic properties DFT Density functional theory Figure 5 The upper panels show the different Li-S and P-S chemical bonds for (a) LiS₄, (b) PS₄ and (c) LiS₅...

... under the framework of density functional theory and outline how LCAO is able to provide improved results in terms of various mechanical properties rather than plane wave and other theoretical results. Design/methodology/approach This paper provides an exploratory study on anatase TiO₂...