Characterization of platinum nitride from first-principles calculations

Electronic structure of boron nitride sheets doped with carbon from first-principles calculations

Using density functional theory with local and non-local exchange and correlation (XC) functionals, as well as the Green’s function quasiparticle (GW) approach, we study the electronic structure of hexagonal boron nitride (h-BN) sheets, both pristine and doped with carbon. We show that the fundamental band gap in two-dimensional h-BN is different from the gap in the bulk material, and that in t...

Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth

Sit Kerdsongpanya,1,* Olle Hellman,1,2 Bo Sun,3 Yee Kan Koh,3 Jun Lu,1 Ngo Van Nong,4 Sergei I. Simak,1 Björn Alling,1,5 and Per Eklund1,† 1Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 2Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA 3Department of Mechanical Engine...

Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations

A graphene-like hexagonal aluminum nitride monolayer (g-AlN) is a promising nanoscale optoelectronic material. We investigate its mechanical stability and properties using first-principles plane-wave calculations based on density-functional theory, and find that it is mechanically stable under various strain directions and loads. g-AlN can sustain larger uniaxial and smaller biaxial strains tha...

Magnetism of Chromia from First-Principles Calculations

Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

State of the art variable composition structure prediction based on density functional theory demonstrates that two new stoichiometries of PN, PN3 and PN2, become viable at high pressure. PN3 has a skutterudite-like Immm structure and is metastable with positive phonon frequencies at pressures between 10 and 100 GPa. PN3 is metallic and is the first reported nitrogen-based skutterudite. Its met...