Calculations of the atomic and the electronic structures of 4d-transition-metal nitrides

Abstract

A systematic study of the zinc-blende-type 4d-transition-metal nitrides, which still need to be synthesized, is carried out by means of spin-polarized first-principles full-potential-linearized-augmented-plane-wave calculations using the local spin density approximation. In particular, lattice constants, bulk moduli, band structures and density of states are reported, and trends are discussed.

Calculations of electronic structure, elastic properties for YxGa1−xN and band offsets of YxGa1−xN/ScyGa1−yN heterointerfaces

“…The agreement between our calculated value of B S and that reported in [40] for GaN is very good. The same conclusion can be drawn for B S of YN when compared to that reported in [20].…”

“…The band-gap energies at high-symmetry points , X and L of zinc-blende GaN and YN used in the fitting procedure are given in table 1. Due to the lack of experimental data on zincblende YN, our energy band gaps for the material of interest are fitted to those of the LDA calculations [20]. Therefore, a correction beyond LDA of 1 eV is added to all the gaps of YN.…”

Elastic properties and electronic structures of 4d- and 5d-transition metal mononitrides

“…Jiang). mononitrides have also been carried out [31][32][33][34]. In this work, we present results of elastic stabilities and electronic structures for 4d-transition metal mononitrides (ZrN, NbN, MoN, TcN, RuN, RhN, PdN, and AgN) and 5d-transition metal mononitrides (HfN, TaN, WN, ReN, OsN, IrN, PtN, and AuN) with both rocksalt and zinc-blende structures by first-principles calculations.…”

Synthesis and Characterization of a Carbon‐Supported Cobalt Nitride Nano‐Catalyst

“…Metal nitrides have been employed in the field of hard coatings for storage devices and cutting tools [2] due to their distinctive mechanical properties, hardness, brittleness, corrosion resistance, [3] and high thermal stability [1] . The unique bonding parameters in nitrides result in a unique electronic structures that can be tuned to achieve the metallic to semiconducting materials, [4] which are of great significance in electronics, [5] optoelectronics, [6] ceramics, [7] supercapacitor electrodes, [8] magnetic materials, [9] photovoltaics, [4] refractories [5,10] sensors [11] and spintronics [12] . In contrast to oxides, nitrides cannot readily sinter due to their high lattice energies resulting in small particle size without impeding the crystallite size [13] .…”