New antiperovskite superconductor ZnNNi3, and related compounds CdNNi3 and InNNi3

Uehara, M.; Uehara, Akira; Kozawa, Katsuya; Yamazaki, Takahiro; Kimishima, Y.

doi:10.1016/j.physc.2009.11.131

Cited by 45 publications

(34 citation statements)

References 18 publications

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“…Our calculated lattice constant value of 3.767 Å is only 0.3% larger than the experimental value [20] are found to be 1.90 Mbar and 4.83, respectively. Unfortunately, there are no experimental data for the bulk modulus and its pressure derivative for us to compare.…”

Section: Structural and Electronic Propertiescontrasting

confidence: 82%

“…The equilibrium cubic lattice parameter and related structural properties were determined by calculating the total energy of the system at several values of lattice constant around the equilibrium one and fitting the total energy vs. a curve to the Murnaghan equation of state, as shown in Figure 1 Table 1, and compared with available experimental data [20] and results of other theoretical calculations [21][22][23][24][25]27]. Our calculated lattice constant value of 3.767 Å is only 0.3% larger than the experimental value [20] are found to be 1.90 Mbar and 4.83, respectively.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

“…Recently, the discovery of a new superconducting (T C ∼ 3K) cubic antiperovskite ZnNNi 3 has been reported in the experimental work of Uehara et al [19,20]. This material is the third Ni-rich antiperovskite series and the first antiperovskite nitride superconducting material.…”

Section: Introductionmentioning

confidence: 96%

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Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi₃

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Srivastava

2013

Philosophical Magazine

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We present results of ab initio theoretical investigations of the structural and electronic properties of the cubic superconductor ZnNNi 3 by employing the plane wave pseudopotential method within the generalized gradient approximation. The density of states at the Fermi level is found to be governed by the Ni 3d electrons. A linear-response approach to the density functional theory is used to derive the phonon dispersion curves, vibrational density of states and the electronphonon coupling parameter. The calculated electron-phonon coupling constant λ and the logarithmically averaged phonon frequency are calculated to be 0.654 and 169.89 K, respectively, giving the superconducting transition temperature T C =2.925 K according to the Allen-Dynes formula. Our calculated value of T C is in excellent accord with the corresponding experimental value of 3 K. Using the phonon dispersion results, we further present an assessment of important thermodynamical properties such as internal energy (E), Helmholtz free energy (F), constant-volume specific heat (C V ), entropy (S) and Debye temperature ( ) in the framework of quasi harmonic approximation theory.

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Section: Structural and Electronic Propertiescontrasting

confidence: 82%

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

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Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi₃

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Srivastava

2013

Philosophical Magazine

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“…Further, very recently a set of antiperovskite-like Ni-rich ternary nitrides MNNi 3 (M = Zn, Mg, Cd, Al, Ga and In) has been synthesized and characterized by means of band structure calculations [25][26][27][28][29][30][31][32][33][34][35]. Also the mechanical properties of twelve MNNi 3 -type compounds with M = Zn, Mg, Cd, Al, Ga , In, Sn, Sb, Pd, Cu, Ag and Pt have been examined theoretically [37].…”

Section: Introductionmentioning

confidence: 99%

Elastic, electronic, and optical properties of hypothetical SnNNi3 and CuNNi3 in comparison with superconducting ZnNNi3

Helal¹,

Islam²

2011

Physica B: Condensed Matter

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A B S T R A C TThe elastic, electronic and optical properties of MNNi 3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C 11 , C 12 , and C 44 ), bulk modulus B, Compressibility K, shear modulus G, and Poisson's ratio υ, as well as the band structures, total and atom projected densities of states and finally the optical properties of MNNi 3 have been evaluated and discussed. The electronic band structures of the two hypothetical compounds show metallic behavior just like the superconducting ZnNNi 3 . Using band structures, the origin of features that appear in different optical properties of all the three compounds have been discussed. The large reflectivity of the predicted compounds in the low energy region might be good candidate materials as a coating to avoid solar heating.

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“…Recently, the discovery of a new superconducting (T C $ 3 K) cubic antiperovskite ZnNNi 3 has been reported in the experimental work of Uehara et al 22,23 This material is the third Ni-rich antiperovskite series and the first antiperovskite nitride superconducting material. The discovery of superconductivity in ZnNNi 3 has motivated several groups [24][25][26][27][28][29] to study the structural and electronic properties of this material.…”

Section: Introductionmentioning

confidence: 99%

Theoretical examination of superconductivity in the cubic antiperovskite Cr3GaN under pressure

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Srivastava

2013

Journal of Applied Physics

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We present results of a first-principles investigation of the lattice dynamics and electron-phonon coupling of Cr3GaN under pressure within a linear response approach based on density functional perturbation theory. It is found that stable phonon modes are maintained throughout the Brillouin zone in the pressure range 0-100 GPa. Our results at zero pressure indicate that the material is a conventional electron-phonon superconductor with intermediate level of coupling strength. It is further found that the decrease in the density of states at the Fermi level and the increase of phonon frequencies under pressure are the main causes for a monotonic decrease of the electron-phonon coupling parameter and the superconductor transition temperature.

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New antiperovskite superconductor ZnNNi3, and related compounds CdNNi3 and InNNi3

Cited by 45 publications

References 18 publications

Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi₃

Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi₃

Elastic, electronic, and optical properties of hypothetical SnNNi3 and CuNNi3 in comparison with superconducting ZnNNi3

Theoretical examination of superconductivity in the cubic antiperovskite Cr3GaN under pressure

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New antiperovskite superconductor ZnNNi3, and related compounds CdNNi3 and InNNi3

Cited by 45 publications

References 18 publications

Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi3

Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi3

Elastic, electronic, and optical properties of hypothetical SnNNi3 and CuNNi3 in comparison with superconducting ZnNNi3

Theoretical examination of superconductivity in the cubic antiperovskite Cr3GaN under pressure

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Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi₃

Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi₃