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Huler, E.; Zunger, Alex

doi:10.1103/physrevb.12.5878

Cited by 18 publications

(5 citation statements)

References 52 publications

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“…As regards the details of the extensive formulation, the reader is referred to reference [24]. Equation (11) can be rewritten by G(&jno: : Oj Oj -qJ2…”

Section: Thermal Green's Functionmentioning

confidence: 99%

“…Instead of dealing with G r and G~ directly, we shall calculate the thermal Green's function G(AojAoT:r-~-'), or its Fourier transform, G(AojAoT:iooz) from which we can obtain Gr and G a by the analytic continuation in the complex frequency plane [36][37][38]. The thermal Green's function is defined by (11) 9 T t l= --CO 1 I dr exp (ihoJlr)G(AojAoj*: r), (12) G(A~176 : ic~ 0 where T, is the ordering operator, and Aqj(r) is defined by…”

Section: Intensity Of Infra-red and Raman Spectramentioning

confidence: 99%

“…Lattice dynamical calculations would elucidate the feature of the potential functions, when they are compared with experiment. Many calculations in the solid and y-phases have been done using the harmonic approximation [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

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Anharmonic lattice vibrations in solid N₂

Kobashi

1978

Molecular Physics

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Perturbation theory in terms of the Green's function method is applied to the anharmonic lattice vibrations in solid a-Nv A Lennard-Jones type 6-I2 atom-atom potential is used for the intermolecular potential. Cubic and quartic anharmonic terms are retained in the crystal hamiltonian and the phonon correlation functions of one-phonon processes perturbed by these terms are calculated. Band profiles of the optical modes at q = 0 are obtained at temperatures 1, 10, 20 K under a constant volume. It is found that the frequencies of the modes shift to the high-frequency side by 3.9-14 cm -1 from those of the harmonic calculation, because the potential employed here has considerably strong repulsion, and weaker anisotropy than that possessed by the EQQ potential. The large width of the Tg + band and the abnormally wide one of Tu + band are reproduced theoretically. The change of frequency and band width of the Eg mode by temperature at a constant volume are compared with the experiment by Medina and Daniels.

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“…As regards the details of the extensive formulation, the reader is referred to reference [24]. Equation (11) can be rewritten by G(&jno: : Oj Oj -qJ2…”

Section: Thermal Green's Functionmentioning

confidence: 99%

Section: Intensity Of Infra-red and Raman Spectramentioning

confidence: 99%

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Anharmonic lattice vibrations in solid N₂

Kobashi

1978

Molecular Physics

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“…The only completely satisfactory studies of molecular crystals are Rinaldi & Pawley (1975) for ortho-rhombic sulfur and Huler & Zunger (1975) for solid nitrogen. The latter work goes beyond a simple intermolecular potential model to include entropy effects.…”

Section: Derivation Of Parameters Using Lattice Frequenciesmentioning

confidence: 99%

Coulombic nonbonded interatomic potential functions derived from crystal-lattice vibrational frequencies in hydrocarbons

Starr¹,

Williams²

1977

Acta Cryst Sect A

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The method of calculation of crystal-lattice normal-mode frequencies of hydrocarbons was sharpened to include bond foreshortening of C-H bonds, dynamic derivatives, and atomic point charges. A test of the method was made with 118 observed structural parameters from 18 aromatic and saturated hydrocarbon crystal structures, and 58 observed crystal frequencies from five aromatic hydrocarbon crystal structures. The use of dynamic derivatives significantly improved the fit to the observed frequencies. The use of atomic point charges also significantly improved the fit to the observed frequencies; the optimum values found for the point charges were essentially identical to the optimum values obtained from structural data alone. The direct parameter-fit method, although giving reasonable results for the structural parameters, was found not to transfer well to the calculation of lattice frequencies. The force-fit method gave significantly better results for the lattice frequencies. The final optimum (exp-6-1) nonbonded interatomic potential functions derived from the combined structural and vibrational data were very similar to the functions derived from the structural data alone. 771

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“…Computer simulation was also extensively used, both for solid and liquid nitrogen , and carried out under the common assumptions of classical behavior and pairwise additivity of interaction potentials. Both atom-atom [1, 3,4,7,8,12,13,15,18, and/or electrostatic quadrupolar interactions [ 1,2,5,6,9-1 1, 14,16,17,19,25,26, have often been suggested; other anisotropic terms, e.g., dispersion interactions were also used [ 1, 6,16,19]. A review on solid and liquid nitrogen is given by Scott [23], and other detailed information about the functional form of the potential can be found in a recent paper by Raich and Gillis Quantum mechanical calculations have been carried out on the isolated molecule (e.g.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo simulations of solid nitrogen in the isothermal–isobaric ensemble with an ab initioSCF–CI potential

Romano

Jönsson

Karlström

1983

Int J of Quantum Chemistry

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Monte Carlo simulations in the isothermal-isobaric ensemble for the a phase of solid Nz have been carried out with two different pair potentials obtained from ab initio quantum chemical calculations. Comparison is made with data obtained from empirical potentials as well as with experimental data, and in general, the agreement with experiment is found to be good. It is also found that the differences between experiment and theory can largely be attributed to correlation effects, not considered in the quantum mechanical calculations of the pair potential.

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Lattice dynamics of solidα- andγ-N2crystals at various pressures

Cited by 18 publications

References 52 publications

Anharmonic lattice vibrations in solid N₂

Anharmonic lattice vibrations in solid N₂

Coulombic nonbonded interatomic potential functions derived from crystal-lattice vibrational frequencies in hydrocarbons

Monte Carlo simulations of solid nitrogen in the isothermal–isobaric ensemble with an ab initioSCF–CI potential

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Lattice dynamics of solidα- andγ-N2crystals at various pressures

Cited by 18 publications

References 52 publications

Anharmonic lattice vibrations in solid N2

Anharmonic lattice vibrations in solid N2

Coulombic nonbonded interatomic potential functions derived from crystal-lattice vibrational frequencies in hydrocarbons

Monte Carlo simulations of solid nitrogen in the isothermal–isobaric ensemble with an ab initioSCF–CI potential

Contact Info

Product

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Anharmonic lattice vibrations in solid N₂

Anharmonic lattice vibrations in solid N₂