First-principles study on the structural, elastic and electronic properties of platinum carbide

Low compressible noble metal carbides with rocksalt structure: Ab initio total energy calculations of the elastic stability

“…Therefore, our results firmly show that the observed phase of PtC under high-pressure is rocksalt, although it is difficult to distinguish the structures of RS from ZB only by X-ray diffraction measurement [27]. We have also found [26] that the total energy of the ZB structure is lower than that of the RS structure (about 1 eV/unit cell). From this sense, the synthesized PtC in Ref.…”

“…They preferred PtC crytallized in zinc-blende (ZB) structure since their results showed that the RS-PtC is mechanically unstable. In contrast, after a systematic calculation, and based on two separate DFT schems, we found that the RS-PtC is mechanically stable [26] and the compressibility behavior of RS-PtC is more comparable with that of the experiment. To illustrate, here we show in Fig.…”

Trends in stability, elastic and electronic properties of cubic Rh, Ir, Pd and Pt carbides depending on carbon content: MC versus M4C from first-principles calculations

“…An important problem is the effect of carbon nonstoichiometry on the stability and properties of the others possible polymorphs of platinum metals carbides, which are now predicted [10][11][12][13][14][15][16][17][18], as well as the studying of other possible compositions (M/C ratios)-in comparison with examined in the present work. In the last case the so-called semi-carbides with stoichiometry M 2 C are especially interesting, as related semicarbides have been often found in the systems M-C, where M are d metals of IV-VII sub-groups, see [4][5][6]44].…”

“…Alongside the nitrides mentioned above, a series of investigations of noble metal carbides also has been carried out [9][10][11][12][13][14][15][16][17][18][19][20][21]. The most extensively examining material among them is platinum carbide (PtC), which was successfully synthesized at high pressure and high temperature by the laser-heated diamond anvil cell technique [9].…”

“…It has a rock-salt (B1) structure, with a high bulk modulus B $301715 GPa. Electronic, thermodynamic and elastic properties of some possible polymorphs of PtC (rock-salt (B1), zinc-blende (B3), wurtzite (B4), nickel-arsenide (B8) and PbO (B10) structures) are discussed [10][11][12][13][14][15][16][17][18]. Besides, some experimental data are available for Pd x C 1 À x granular films and nanostructures [19,20], and theoretical simulations were performed for PdC [12,18] and IrC [15,21].…”