First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
暂无分享,去创建一个
[1] Ding-sheng Wang,et al. Ab initio phonon dispersions of single-wall carbon nanotubes , 2004 .
[2] Hugh O. Pierson,et al. Handbook of carbon, graphite, diamond, and fullerenes : properties, processing, and applications , 1993 .
[3] Contribution of quantum and thermal fluctuations to the elastic moduli and dielectric constants of covalent semiconductors. , 1996, Physical review. B, Condensed matter.
[4] Testa,et al. Green's-function approach to linear response in solids. , 1987, Physical review letters.
[5] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[6] A. K. Ramdas,et al. Brillouin scattering in diamond , 1975 .
[7] P. Hyldgaard,et al. Van der Waals density functional for layered structures. , 2003, Physical review letters.
[8] Rafael Ramírez,et al. Structural and thermodynamic properties of diamond: A path-integral Monte Carlo study , 2000 .
[9] University of Cambridge,et al. THERMAL CONTRACTION AND DISORDERING OF THE AL(110) SURFACE , 1999 .
[10] Zhao,et al. X-ray diffraction data for graphite to 20 GPa. , 1989, Physical review. B, Condensed matter.
[11] Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA , 2001, cond-mat/0109020.
[12] Laurence E. Fried,et al. Explicit Gibbs free energy equation of state applied to the carbon phase diagram , 2000 .
[13] R. A. Suleimanov,et al. On the role played by bending vibrations in heat transfer in layered crystals , 2002 .
[14] H. G. Smith,et al. Lattice Dynamics of Pyrolytic Graphite , 1972 .
[15] J. Warren,et al. Lattice Dynamics of Diamond , 1967 .
[16] Francesco Mauri,et al. Kohn anomalies and electron-phonon interactions in graphite. , 2004, Physical review letters.
[17] G. V. Chester,et al. Solid-State Physics , 1962, Nature.
[18] Donald T. Hawkins,et al. Selected Values of the Thermodynamic Properties of the Elements , 1973 .
[19] Andre K. Geim,et al. Electric Field Effect in Atomically Thin Carbon Films , 2004, Science.
[20] D. Tománek,et al. Thermal contraction of carbon fullerenes and nanotubes. , 2004, Physical review letters.
[21] R. Souda,et al. Surface phonon dispersion curves of graphite (0001) over the entire energy region , 1988 .
[22] Syassen,et al. Graphite under pressure: Equation of state and first-order Raman modes. , 1989, Physical review. B, Condensed matter.
[23] A. D. Corso,et al. Phonon dispersions: Performance of the generalized gradient approximation , 1999 .
[24] P. Ngoepe,et al. Effects of Local and Gradient-Corrected Density Approximations on the Prediction of the Intralayer Lattice Distance c, in Graphite and LiC6 , 1999 .
[25] A R Plummer,et al. Introduction to Solid State Physics , 1967 .
[26] H. J. Mcskimin,et al. Elastic Moduli of Diamond as a Function of Pressure and Temperature , 1972 .
[27] P. Keblinski,et al. Thermal expansion of carbon structures , 2003 .
[28] Martin,et al. Structural and electronic properties of amorphous carbon. , 1989, Physical review letters.
[29] T. Tanaka,et al. Analysis of phonons in graphene sheets by means of HREELS measurement and ab initio calculation , 2005 .
[30] Stefano de Gironcoli,et al. Ab initio phonon calculations in solids , 1996 .
[31] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[32] L. Wirtz,et al. The phonon dispersion of graphite revisited , 2004, cond-mat/0404637.
[33] J. Maultzsch,et al. Phonon Dispersion in Graphite , 2004 .
[34] Jerry Donohue. The structures of the elements , 1974 .
[35] K. Rieder,et al. Surface phonon dispersion in graphite and in a lanthanum graphite intercalation compound , 1997 .
[36] S deGironcoli,et al. Lattice dynamics of metals from density-functional perturbation theory. , 1995 .
[37] D. Riley,et al. The thermal expansion of graphite from 15?c. to 800?c.: part I. Experimental , 1945 .
[38] R. Car,et al. A microscopic model for surface-induced diamond-to-graphite transitions , 1996, Nature.
[39] O. L. Blakslee,et al. Elastic Constants of Compression-Annealed Pyrolytic Graphite , 1970 .
[40] H. Zabel. Phonons in layered compounds , 2001 .
[41] R. Martin,et al. APPLICATIONS OF THE GENERALIZED-GRADIENT APPROXIMATION TO ATOMS, CLUSTERS,AND SOLIDS , 1997 .
[42] Andrew C. Victor,et al. Heat Capacity of Diamond at High Temperatures , 1962 .
[43] N. Abdullaev. Grüneisen parameters for layered crystals , 2001 .
[44] R. Lin,et al. MECHANICAL ALLOYING OF AN IMMISCIBLE ALPHA -FE-2O3-SNO2 CERAMIC , 1997 .
[45] B. Yates,et al. Anisotropic Thermal Expansion of Pyrolytic Graphite at Low Temperatures , 1970 .
[46] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[47] F. Tuinstra,et al. Raman Spectrum of Graphite , 1970 .
[48] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[49] Stefano de Gironcoli,et al. Ab initio calculation of phonon dispersions in semiconductors. , 1991, Physical review. B, Condensed matter.
[50] W. Kohn. Image of the Fermi Surface in the Vibration Spectrum of a Metal , 1959 .
[51] Georg Kresse,et al. Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes , 2003 .
[52] Stefano de Gironcoli,et al. Phonons and related crystal properties from density-functional perturbation theory , 2000, cond-mat/0012092.
[53] J. G. Collins,et al. Thermal expansion of solids at low temperatures , 1980 .
[54] Baroni,et al. Ab initio lattice dynamics of diamond. , 1993, Physical review. B, Condensed matter.
[55] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[56] Stefano de Gironcoli,et al. High-pressure thermal expansion, bulk modulus, and phonon structure of diamond , 1999 .
[57] Car,et al. Carbon: The nature of the liquid state. , 1989, Physical Review Letters.
[58] A. A. Maradudin,et al. Theory of lattice dynamics in the harmonic approximation , 1971 .
[59] Martins,et al. Energetics of interplanar binding in graphite. , 1992, Physical review. B, Condensed matter.
[60] Eleni Ziambaras,et al. Theory for structure and bulk modulus determination , 2003, cond-mat/0304075.
[61] A. Quong,et al. First-principles calculations of the thermal expansion of metals , 1997 .
[62] G. A. Slack,et al. Thermal expansion of some diamondlike crystals , 1975 .
[63] Dmitrii E. Makarov,et al. van der Waals Energies in Density Functional Theory , 1998 .
[64] M. Shim,et al. Noncovalent functionalization of carbon nanotubes for highly specific electronic biosensors , 2003, Proceedings of the National Academy of Sciences of the United States of America.