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First-principle studies of the lattice dynamics of crystals, and related properties

  1. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  2. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  3. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  4. Gonze X., Vigneron J.-P., Density-functional approach to nonlinear-response coefficients of solids, 10.1103/physrevb.39.13120
  5. Gonze Xavier, Allan Douglas C., Teter Michael P., Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory, 10.1103/physrevlett.68.3603
  6. Savrasov S. Yu., Linear response calculations of lattice dynamics using muffin-tin basis sets, 10.1103/physrevlett.69.2819
  7. Gonze X., Charlier J.-C., Allan D.C., Teter M.P., Interatomic force constants from first principles: The case of α-quartz, 10.1103/physrevb.50.13035
  8. Gonze Xavier, Adiabatic density-functional perturbation theory, 10.1103/physreva.52.1096
  9. Lee Changyol, Gonze Xavier, Ab initiocalculation of the thermodynamic properties and atomic temperature factors ofSiO2α-quartz and stishovite, 10.1103/physrevb.51.8610
  10. de Gironcoli Stefano, Lattice dynamics of metals from density-functional perturbation theory, 10.1103/physrevb.51.6773
  11. Gonze Xavier, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, 10.1103/physrevb.55.10337
  12. Gonze Xavier, Lee Changyol, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, 10.1103/physrevb.55.10355
  13. Putrino Anna, Sebastiani Daniel, Parrinello Michele, Generalized variational density functional perturbation theory, 10.1063/1.1312830
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  15. Scandolo Sandro, Giannozzi Paolo, Cavazzoni Carlo, de Gironcoli Stefano, Pasquarello Alfredo, Baroni Stefano, First-principles codes for computational crystallography in the Quantum-ESPRESSO package, 10.1524/zkri.220.5.574.65062
  16. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  17. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
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  20. Rignanese G.-M., Detraux F., Gonze X., Bongiorno Angelo, Pasquarello Alfredo, Dielectric Constants of Zr Silicates: A First-Principles Study, 10.1103/physrevlett.89.117601
  21. Lee Changyol, Gonze Xavier, The pressure-induced ferroelastic phase transition of SiO2stishovite, 10.1088/0953-8984/7/19/003
  22. Ghosez Ph., Michenaud J.-P., Gonze X., Dynamical atomic charges: The case ofABO3compounds, 10.1103/physrevb.58.6224
  23. Sternheimer R. M., Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions, 10.1103/physrev.96.951
  24. Pick Robert M., Cohen Morrel H., Martin Richard M., Microscopic Theory of Force Constants in the Adiabatic Approximation, 10.1103/physrevb.1.910
  25. Veithen M., Gonze X., Ghosez Ph., Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory, 10.1103/physrevb.71.125107
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  33. Giannozzi Paolo, de Gironcoli Stefano, Pavone Pasquale, Baroni Stefano, Ab initiocalculation of phonon dispersions in semiconductors, 10.1103/physrevb.43.7231
  34. Nardelli Marco Buongiorno, Baroni Stefano, Giannozzi Paolo, Phonon softening and high-pressure low-symmetry phases of cesium iodide, 10.1103/physrevlett.69.1069
  35. Vast N., Baroni S., Zerah G., Besson J. M., Polian A., Grimsditch M., Chervin J. C., Lattice Dynamics of Icosahedralα-Boron under Pressure, 10.1103/physrevlett.78.693
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  37. Ghosez Ph., Cockayne E., Waghmare U. V., Rabe K. M., Lattice dynamics ofBaTiO3,PbTiO3, andPbZrO3: A comparative first-principles study, 10.1103/physrevb.60.836
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  39. Wang Cheng-Zhang, Yu Rici, Krakauer Henry, First-principles calculations of phonon dispersion and lattice dynamics inLa2CuO4, 10.1103/physrevb.59.9278
  40. Dal Corso Andrea, de Gironcoli Stefano, Ab initiophonon dispersions of Fe and Ni, 10.1103/physrevb.62.273
  41. Veithen M., Ghosez Ph., First-principles study of the dielectric and dynamical properties of lithium niobate, 10.1103/physrevb.65.214302
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  45. Verstraete Matthieu, Gonze Xavier, First-principles calculation of the electronic, dielectric, and dynamical properties ofCaF2, 10.1103/physrevb.68.195123
  46. Caracas Razvan, Gonze Xavier, Ab initiodetermination of the ground-state properties ofCa2MgSi2O7åkermanite, 10.1103/physrevb.68.184102
  47. Serrano J., Romero A. H., Manjón F. J., Lauck R., Cardona M., Rubio A., Pressure dependence of the lattice dynamics of ZnO: Anab initioapproach, 10.1103/physrevb.69.094306
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  49. de Gironcoli Stefano, Baroni Stefano, Resta Raffaele, Piezoelectric properties of III-V semiconductors from first-principles linear-response theory, 10.1103/physrevlett.62.2853
  50. Dal Corso Andrea, Resta Raffaele, Baroni Stefano, Nonlinear piezoelectricity in CdTe, 10.1103/physrevb.47.16252
  51. Hamann D. R., Wu Xifan, Rabe Karin M., Vanderbilt David, Metric tensor formulation of strain in density-functional perturbation theory, 10.1103/physrevb.71.035117
  52. Dal Corso Andrea, Mauri Francesco, Wannier and Bloch orbital computation of the nonlinear susceptibility, 10.1103/physrevb.50.5756
  53. Debernardi Alberto, Baroni Stefano, Molinari Elisa, Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory, 10.1103/physrevlett.75.1819
  54. Ulrich C., Anastassakis E., Syassen K., Debernardi A., Cardona M., Lifetime of Phonons in Semiconductors under Pressure, 10.1103/physrevlett.78.1283
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  60. Wei Siqing, Chou M. Y., Ab initiocalculation of force constants and full phonon dispersions, 10.1103/physrevlett.69.2799
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  62. Parlinski K., Li Z. Q., Kawazoe Y., Ab initiocalculations of phonons inLiNbO3, 10.1103/physrevb.61.272
  63. Parlinski K., Parlinska-Wojtan M., Lattice dynamics of NiTi austenite, martensite, andRphase, 10.1103/physrevb.66.064307
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  65. Detraux F., Ghosez Ph., Gonze X., Long-Range Coulomb Interaction inZrO2, 10.1103/physrevlett.81.3297
  66. Parlinski K., Li Z. Q., Kawazoe Y., Parlinski, Li, and Kawazoe Reply:, 10.1103/physrevlett.81.3298
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Bibliographic reference Gonze, Xavier ; Rignanese, Gian-Marco ; Caracas, R.. First-principle studies of the lattice dynamics of crystals, and related properties. In: Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials, Vol. 220, no. 5-6, p. 458-472 (2005)
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