Potential superhard osmium dinitride with fluorite and pyrite structure: First-principles calculations

Fan, Chen; Song-yan, Zeng; Li, Lixin; Zhan, Zhaolin; Liu, Riping; Wang, Wenkui; Zhang, Ping; Yao, Yanjuan

doi:10.1103/physrevb.74.125118

Cited by 141 publications

(43 citation statements)

References 47 publications

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“…For P nnm phase, the calculated lattice parameters are in good agreement with the reported experimental and theoretical values [8,9,31,32], and larger deviations from the experimental lattice parameters are found in both a (0.82%) and b (0.58%) directions, respectively, but smaller deviation from the experimental lattice parameters is found in c (0.71%) direction. For F m-3m phase, the calculated lattice parameters are also in good agreement with the reported calculated results [7,12,33,34].…”

Section: Structural Propertiessupporting

confidence: 80%

“…The Poisson ratio v provides more information about the characteristics of the bonding forces than any of the other elastic constants. The Poisson ratio v of C2/m is 0.28 (0.28) with GGA (LDA), much larger than diamond (0.08) [7], slightly greater that P 2 1 /c phase (0.26) and P nnm phase (0.24), but smaller than F m-3m phase (0.36).…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…From then on, the theoretical researches on the structures and physical properties of OsN 2 have been employed. The pyrite and uorite structures were rstly researched by Fan et al [7] using the generalized gradient approximation (GGA) and local density approximation (LDA) based on density functional theory (DFT). They found that OsN 2 was metallic, and both pyrite and uorite phases were stable.…”

Section: Introductionmentioning

confidence: 99%

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A New Potential Superhard Phase of OsN_2

et al. 2014

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A new phase of C2/m OsN2 is proposed in this paper. The crystal structure, elasticity and electronic properties of C2/m OsN2 were studied by rst-principles calculations. The elastic constants, the elastic moduli (B, G, and E) and Poisson's ratio v of OsN2 have been investigated. From the rst-principles calculations, we nd that C2/m OsN2 is metallic and mechanically stable. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained from the rst-principles calculations, is applied to the study of the thermal and vibrational eects. The dependence of structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range from 0 to 80 GPa and temperature range from 0 to 800 K as well as compared with available data.

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Section: Structural Propertiessupporting

confidence: 80%

Section: Elastic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A New Potential Superhard Phase of OsN_2

et al. 2014

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“…They showed the fluorite phase of platinum nitride can be mechanically stable and their calculated bulk modulus is 316 GPa using the local density approximation (LDA) exchange-correlation functional. Later studies [2,[12][13][14] have furthermore suggested that platinum nitride is stable in the pyrite structure with a stoichiometry of PtN 2 . In the pyrite structure nitrogen atoms occupy octahedral interstitial sites of the face-centered cubic (fcc) Pt lattice.…”

Section: Introductionmentioning

confidence: 99%

“…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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Synthesis, Crystal Structure, Bonding, and Properties of (Ba₆O)(OsN₃)₂

Schmidt

Wedig

Dinnebiér

et al. 2008

Chemistry An Asian Journal

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The new barium nitridoosmate oxide (Ba(6)O)(OsN(3))(2) was prepared by reacting elemental barium and osmium (3:1) in nitrogen at 815-830 degrees C. The crystal structure of (Ba(6)O)(OsN(3))(2) as determined by laboratory powder X-ray diffraction (R3, No 148: a = b = 8.112(1) A, c = 17.390(1) A, V = 991.0(1) A(3), Z = 3), consists of sheets of trigonal OsN(3) units and trigonal-antiprismatic Ba(6)O groups, and is structurally related to the "313 nitrides" AE(3)MN(3) (AE = Ca, Sr, Ba, M = V-Co, Ga). Density functional calculations, using a hybrid functional, likewise indicate the existence of oxygen in the Ba(6) polyhedra. The oxidation state 4+ of osmium is confirmed, both by the calculations and by XPS measurements. The bonding properties of the OsN(3)(5-) units are analyzed and compared to the Raman spectrum. The compound is paramagnetic from room temperature down to T = 10 K. Between room temperature and 100 K it obeys the Curie-Weiss law (mu = 1.68 mu(B)). (Ba(6)O)(OsN(3))(2) is semiconducting with a good electronic conductivity at room temperature (8.74x10(-2) ohms(-1) cm(-1)). Below 142 K the temperature dependence of the conductivity resembles that of a variable-range hopping mechanism.

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Potential superhard osmium dinitride with fluorite and pyrite structure: First-principles calculations

Cited by 141 publications

References 47 publications

A New Potential Superhard Phase of OsN_2

A New Potential Superhard Phase of OsN_2

Characterization of platinum nitride from first-principles calculations

Synthesis, Crystal Structure, Bonding, and Properties of (Ba₆O)(OsN₃)₂

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Potential superhard osmium dinitride with fluorite and pyrite structure: First-principles calculations

Cited by 141 publications

References 47 publications

A New Potential Superhard Phase of OsN_2

A New Potential Superhard Phase of OsN_2

Characterization of platinum nitride from first-principles calculations

Synthesis, Crystal Structure, Bonding, and Properties of (Ba6O)(OsN3)2

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Synthesis, Crystal Structure, Bonding, and Properties of (Ba₆O)(OsN₃)₂