Despite the great success that theoretical approaches based on density functional theory have in describing properties of solid compounds, accurate predictions of the enthalpies of formation ( Hf ) of insulating and semiconducting solids still remain a challenge. This is mainly due to incomplete error cancellation when computing the total energy differences between the compound total energy and...

In this review, we give an overview of the properties and applications of samarium monosulfide, SmS, which has gained considerable interest as a switchable material. It shows a pressure-induced phase transition from the semiconducting to the metallic state by polishing, and it switches back to the semiconducting state by heating. The material also shows a magnetic transition, from the paramagne...

The synthesis and characterization of five new indium selenides, [C9H17N2]3[In5Se(8+x)(Se2)(1-x)] (1-2), [C6H12N2]4[C6H14N2]3[In10Se15(Se2)3] (3), [C6H14N2][(C6H12N2)2NaIn5Se9] (4) and [enH2][NH4][In7Se12] (5), are described. These materials were prepared under solvothermal conditions, using 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) and 1,4-diazabicyclo[2.2.2]octane (DABCO) as structure-directin...

Using the first-principles plane wave pseudopotential method we have studied structural, electronic, and transport properties of atomic chains of group-IV elements and group III-V and group II-VI binary compounds. Several materials which are insulating or semiconducting in bulk are found to be metallic in nanowire structures. Our calculations reveal that monatomic chains of Si, Ge, and Sn eleme...