Electronic properties of the binary noble metal nitride PtN: First-principles calculations

Kanoun, Mohammed Benali; Goumri‐Said, Souraya

doi:10.1103/physrevb.72.113103

Cited by 51 publications

(26 citation statements)

References 18 publications

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“…The desire to understand such properties has stimulated a large number of theoretical investigations of structural properties and electronic structure of platinum nitride [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

Characterization of platinum nitride from first-principles calculations

Yıldız

Akıncı

Gülseren

et al. 2009

J. Phys.: Condens. Matter

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We have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations within the density functional theory. The equilibrium structural parameters and bulk moduli are computed within both the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the equation of state (EOS) calculated within the LDA for the pyrite structure with the experimental results demonstrates an excellent agreement, hence the use of the LDA rather than the GGA is essential. Complete sets of elastic moduli are presented for cubic forms. The analysis of the results reveal that the pyrite phase with PtN2 stoichiometry leads to the formation of a hard material with the shear modulus G = 206 GPa. The electronic structure of pyrite PtN2 is given, which shows a narrow indirect gap. The vibrational properties of platinum nitride are investigated in detail from lattice dynamical calculations. The calculations show that fluorite and pyrite structures are dynamically stable as well. However, the calculated vibrational modes of pyrite PtN2 do not show complete agreement with experimental Raman frequencies.

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Section: Introductionmentioning

confidence: 99%

Characterization of platinum nitride from first-principles calculations

Yıldız

Akıncı

Gülseren

et al. 2009

J. Phys.: Condens. Matter

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“…As for theoretical progress, ab initio quantum mechanical calculations of the atomic and electronic structures allow the theoretical modelling of new materials permitting their properties to be predicted, and suggesting new syntheses. In fact the structural and electronic properties of cubic PtN have been extensively studied using various theoretical calculations [17][18][19][20][21][22]. Young et al [23] have performed first-principles calculation and experimental studies of PtN, finding its structure to be elastically unstable.…”

Section: Introductionmentioning

confidence: 99%

Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations

Kanoun-Bouayed¹,

Kanoun²,

Goumri‐Said³

2010

Open Physics

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We report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic bonds using Mulliken charge density population analysis and by calculating the electronic localized function. These results reveal the coexistence of covalent, ionic, and metallic bonding.

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“…While the structual and electronic properties of earliersynthesized PtN have been extensively studied in recent theoretical [13,14,15,16,17,18,19,20,21,22,23] and experimental [24] work, very few attention has been payed to the PtC system. Recently, Li et al [25] have given a first-principles calculation of PtC.…”

mentioning

confidence: 99%

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

Fan

Song-yan

Zhan

et al. 2006

Applied Physics Letters

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Low compressible noble metal carbides with rock-salt structure: ab initio total energy calculations of the elastic stability Yu-Gui YaoInstitute of Physics, Chinese Academy of Sciences, Beijing 100080, ChinaWe have systematically studied the mechanical stability of all noble metal carbides with the rocksalt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC, PdC, AgC and PtC) are mechanically stable. In particular, we have shown that RuC, PdC, and PtC have very high bulk modulus, which has been remarkably observed by the most recent experiment for the case of PtC. From the calculated density of states, we can conclude that these compounds are metallic, like the conventional group IV and group V transition metal carbides.

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Electronic properties of the binary noble metal nitride PtN: First-principles calculations

Cited by 51 publications

References 18 publications

Characterization of platinum nitride from first-principles calculations

Characterization of platinum nitride from first-principles calculations

Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations

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

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