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Volumn 117, Issue 48, 2013, Pages 25704-25713

Linear compressibility and thermal expansion of KMn[Ag(CN) 2]3 studied by Raman spectroscopy and first-principles calculations

Author keywords

[No Author keywords available]

Indexed keywords

AMERICAN CHEMICAL SOCIETY; FIRST-PRINCIPLES CALCULATION; LINEAR COMPRESSIBILITIES; PRESSURE-INDUCED PHASE TRANSFORMATIONS; SHEAR ELASTIC CONSTANTS; THERMAL EXPANSION COEFFICIENTS; THERMAL EXPANSION PROPERTIES; TRANSVERSE ACOUSTIC MODES;

EID: 84890420888     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp410214y     Document Type: Article
Times cited : (20)

References (62)
  • 1
    • 0015329935 scopus 로고
    • Compressibility of Hexagonal Selenium by X-Ray and Neutron Diffraction
    • McCann, D. R.; Cartz, L.; Schmunk, R. E.; Harker, Y. D. Compressibility of Hexagonal Selenium by X-Ray and Neutron Diffraction J. Appl. Phys. 1972, 43, 1432-1436
    • (1972) J. Appl. Phys. , vol.43 , pp. 1432-1436
    • McCann, D.R.1    Cartz, L.2    Schmunk, R.E.3    Harker, Y.D.4
  • 2
    • 36149041083 scopus 로고
    • The Coefficients of Thermal expansion and the Gruneisen Functions of Trigonal and Amorphous Selenium in the Temperature Range between 10K and 300K
    • Grosse, R.; Krause, P.; Meissner, M.; Tausend, A. The Coefficients of Thermal expansion and the Gruneisen Functions of Trigonal and Amorphous Selenium in the Temperature Range between 10K and 300K J. Phys. C 1978, 11, 45-53
    • (1978) J. Phys. C , vol.11 , pp. 45-53
    • Grosse, R.1    Krause, P.2    Meissner, M.3    Tausend, A.4
  • 5
    • 0032489631 scopus 로고    scopus 로고
    • Materials with Negative Compressibilities in One or More Dimensions
    • Baughman, R. H.; Stafström, S.; Cui, C.; Dantas, S. O. Materials with Negative Compressibilities in One or More Dimensions Science 1998, 279, 1522-1524
    • (1998) Science , vol.279 , pp. 1522-1524
    • Baughman, R.H.1    Stafström, S.2    Cui, C.3    Dantas, S.O.4
  • 8
    • 0037303021 scopus 로고    scopus 로고
    • Anharmonicity and Negative Thermal Expansion in Zirconium Tungstate
    • Ravindran, T. R.; Arora, A. K. Anharmonicity and Negative Thermal Expansion in Zirconium Tungstate Phys. Rev. B 2003, 67, 064301
    • (2003) Phys. Rev. B , vol.67 , pp. 064301
    • Ravindran, T.R.1    Arora, A.K.2
  • 16
    • 84863113120 scopus 로고    scopus 로고
    • The Crystallography of Flexibility: Local Structure and Dynamics in Framework Materials
    • Goodwin, A. L. The Crystallography of Flexibility: Local Structure and Dynamics in Framework Materials Z. Kristallogr. Suppl. 2009, 30, 1-11
    • (2009) Z. Kristallogr. Suppl. , vol.30 , pp. 1-11
    • Goodwin, A.L.1
  • 25
    • 84869174059 scopus 로고    scopus 로고
    • PASCal: A Principal Axis Strain Calculator for Thermal Expansion and Compressibility Determination
    • Cliffe, M. J.; Goodwin, A. L. PASCal: A Principal Axis Strain Calculator for Thermal Expansion and Compressibility Determination J. Appl. Crystallogr. 2012, 45, 1321-1329
    • (2012) J. Appl. Crystallogr. , vol.45 , pp. 1321-1329
    • Cliffe, M.J.1    Goodwin, A.L.2
  • 28
    • 12844286241 scopus 로고
    • Ab Initio Molecular Dynamics for Liquid Metals
    • Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
    • (1993) Phys. Rev. B , vol.47 , pp. 558-561
    • Kresse, G.1    Hafner, J.2
  • 29
    • 27744460065 scopus 로고
    • Ab Initio Molecular-dynamics Simulation of the Liquid-Metal-Amorphous- Semiconductor Transition in Germanium
    • Kresse, G.; Hafner, J. Ab Initio Molecular-dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1991, 49, 14251-14269
    • (1991) Phys. Rev. B , vol.49 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 30
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 31
    • 25744460922 scopus 로고
    • Projector Augmented-wave Method
    • Blochl, P. E. Projector Augmented-wave Method Phys. Rev. B 1994, 50, 17953-17979
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blochl, P.E.1
  • 32
    • 0011236321 scopus 로고    scopus 로고
    • From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method
    • Kresse, G.; Joubert, J. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, J.2
  • 33
    • 1842816907 scopus 로고
    • Special Points for Brillouin-Zone Integrations
    • Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 34
    • 0001096933 scopus 로고    scopus 로고
    • Dynamical Matrices, Born Effective Charges, Dielectric Permittivity Tensors, and Interatomic Force Constants from Density-Functional Perturbation Theory
    • Gonze, X.; Lee, C. Dynamical Matrices, Born Effective Charges, Dielectric Permittivity Tensors, and Interatomic Force Constants from Density-Functional Perturbation Theory Phys. Rev. B 1997, 55, 10355-10368
    • (1997) Phys. Rev. B , vol.55 , pp. 10355-10368
    • Gonze, X.1    Lee, C.2
  • 35
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and Related Crystal Properties from Density-functional Perturbation Theory
    • Baroni, S.; Gironcoli, S.; Corso, A. Phonons and Related Crystal Properties from Density-functional Perturbation Theory Rev. Mod. Phys. 2001, 73, 515-562
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515-562
    • Baroni, S.1    Gironcoli, S.2    Corso, A.3
  • 36
    • 33749159370 scopus 로고    scopus 로고
    • Systematic Treatment of Displacements, Strains, and Electric Fields in Density-functional Perturbation Theory
    • Wu, X.; Vanderbilt, D.; Hamann, D. R. Systematic Treatment of Displacements, Strains, and Electric Fields in Density-functional Perturbation Theory Phys. Rev. B 2005, 72, 035105
    • (2005) Phys. Rev. B , vol.72 , pp. 035105
    • Wu, X.1    Vanderbilt, D.2    Hamann, D.R.3
  • 37
    • 77955955943 scopus 로고    scopus 로고
    • A Density-Functional Study of the Adsorption of Methane-thiol on the (111) Surfaces of the Ni-Group Metals: II. Vibrational Spectroscopy
    • Karhanek, D.; Bucko, T.; Hafner, J. A Density-Functional Study of the Adsorption of Methane-thiol on the (111) Surfaces of the Ni-Group Metals: II. Vibrational Spectroscopy J. Phys.: Condens. Matter 2010, 22, 265006
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 265006
    • Karhanek, D.1    Bucko, T.2    Hafner, J.3
  • 38
    • 0036500819 scopus 로고    scopus 로고
    • Symmetry-General Least-Squares Extraction of Elastic Data for Strained Materials from Ab Initio Calculations of Stress
    • Page, Y. L.; Saxe, P. Symmetry-General Least-Squares Extraction of Elastic Data for Strained Materials from Ab Initio Calculations of Stress Phys. Rev. B 2002, 65, 104104
    • (2002) Phys. Rev. B , vol.65 , pp. 104104
    • Page, Y.L.1    Saxe, P.2
  • 43
    • 79960645403 scopus 로고    scopus 로고
    • Van der Waals Density Functionals Applied to Solid
    • Klimeš, J.; Bowler, D. R.; Michaelides, A. Van Der Waals Density Functionals Applied to Solid Phys. Rev. B 2011, 83, 195131
    • (2011) Phys. Rev. B , vol.83 , pp. 195131
    • Klimeš, J.1    Bowler, D.R.2    Michaelides, A.3
  • 45
    • 72249123003 scopus 로고    scopus 로고
    • Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
    • Murray, E. D.; Lee, K.; Langreth, D. C. Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules J. Chem. Theory Comput. 2009, 5, 2754-2762
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 2754-2762
    • Murray, E.D.1    Lee, K.2    Langreth, D.C.3
  • 47
    • 0037154256 scopus 로고    scopus 로고
    • Redefinition of the Mode Grüneisen Parameter for Polyatomic Substances and Thermodynamic Implications
    • Hofmeister, A. M.; Mao, H-k. Redefinition of the Mode Grüneisen Parameter for Polyatomic Substances and Thermodynamic Implications Proc. Natl. Acad. Sci. U. S. A. 2002, 99, 559-564
    • (2002) Proc. Natl. Acad. Sci. U. S. A. , vol.99 , pp. 559-564
    • Hofmeister, A.M.1    Mao, H.-K.2
  • 51
    • 67749145488 scopus 로고    scopus 로고
    • Impact of Metallophilicity on "colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers
    • Korčok, J. L.; Katz, M. J.; Leznoff, D. B. Impact of Metallophilicity on "Colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers J. Am. Chem. Soc. 2009, 131, 4866-4871
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 4866-4871
    • Korčok, J.L.1    Katz, M.J.2    Leznoff, D.B.3
  • 52
    • 0001155784 scopus 로고    scopus 로고
    • High-Pressure Elasticity of α -Quartz: Instability and Ferroelastic Transition
    • Gregoryanz, E.; Hemley, R. J.; Mao, H.-K.; Gillet, P. High-Pressure Elasticity of α -Quartz: Instability and Ferroelastic Transition Phys. Rev. Lett. 2000, 84, 3117-3120
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 3117-3120
    • Gregoryanz, E.1    Hemley, R.J.2    Mao, H.-K.3    Gillet, P.4
  • 53
    • 77955448561 scopus 로고    scopus 로고
    • Negative Compressibility in Platinum Sulfide Using Density-Functional Theory
    • Marmier, A.; Ntoahae, P. S.; Ngoepe, P. E.; Pettifor, D. G.; Parker, S. C. Negative Compressibility in Platinum Sulfide Using Density-Functional Theory Phys. Rev. B 2010, 81, 172102
    • (2010) Phys. Rev. B , vol.81 , pp. 172102
    • Marmier, A.1    Ntoahae, P.S.2    Ngoepe, P.E.3    Pettifor, D.G.4    Parker, S.C.5
  • 54
    • 40849085489 scopus 로고    scopus 로고
    • Hydrostatic Compression and High-Pressure Elastic Constants of Coesite Silica
    • Kimizuka, H.; Ogata, S.; Li, J. Hydrostatic Compression and High-Pressure Elastic Constants of Coesite Silica J. Appl. Phys. 2008, 103, 053506
    • (2008) J. Appl. Phys. , vol.103 , pp. 053506
    • Kimizuka, H.1    Ogata, S.2    Li, J.3
  • 56
    • 0001701412 scopus 로고    scopus 로고
    • Pressure-Induced Softening of Shear Modes in ZnO
    • Decrems, F.; Zhang, J.; Li, B.; Liebermann, R. C. Pressure-Induced Softening of Shear Modes in ZnO Phys. Rev. B 2001, 63, 224105
    • (2001) Phys. Rev. B , vol.63 , pp. 224105
    • Decrems, F.1    Zhang, J.2    Li, B.3    Liebermann, R.C.4
  • 58
    • 84869053381 scopus 로고    scopus 로고
    • Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft Are Soft Porous Crystals?
    • Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft Are Soft Porous Crystals? Phys. Rev. Lett. 2012, 109, 195502
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 195502
    • Ortiz, A.U.1    Boutin, A.2    Fuchs, A.H.3    Coudert, F.-X.4
  • 59
    • 0542400522 scopus 로고
    • Role of the Elastic Constants in Negative Thermal Expansion of Axial Solids
    • Munn, R. W. Role of the Elastic Constants in Negative Thermal Expansion of Axial Solids J. Phys. C 1972, 5, 535-542
    • (1972) J. Phys. C , vol.5 , pp. 535-542
    • Munn, R.W.1
  • 60
    • 84890396219 scopus 로고    scopus 로고
    • Private communication.
    • Goodwin, A. L. Private communication.
    • Goodwin, A.L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.