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Titanium nitride is a crystalline material which has excellent refractory properties. It is widely used as a coating to harden and protect the surfaces of materials such as glass and metals. It is also used in the manufacture of jewelry and as a barrier metal in medical devices.
A titanium nitride structure is characterized by a nitrogen-filled Ti6 octahedral network, a Ti-N bonding system and an intermetallic state (see Figure 1). The nitrogen atom is much smaller than the titanium atoms in the compound and it nestles in the titanium interstices of the nitride lattice. The nitrogen-Ti bonding network is partly covalent and ionic, but is mostly metallic.
The nitride structure is characterized in the crystallographic data by a deep low- lying valence band, sN (see Table 1 for DOS and COHP data). In addition, a group of hybridized Ti-3d/N-2p bonding orbitals appears above the Fermi level.
In a Ti-N system, there are three well separated regions of energy: the deep sN band, the lower dispersed region of Ti-3d/N-2p bonding, and the upper partially filled higher lying valence band, dM. The sN band is composed of the 2s orbitals of the nitrogen atoms and its contribution to the bonding is relatively minor.
The upper dispersed region of the dM band, in contrast, is dominated by the hybridized Ti-3d/N-2p orbitals and their contribution to the bonding is very large. The dM band is also dynamically stable at 60 GPa and may be quenchable at atmospheric pressure.