Ag-Ag dispersive interaction and physical properties of Ag3Co(CN)6

被引：28

作者：

Fang, Hong ^{[1
]}

Dove, Martin T. ^{[1
,2
,3
]}

Refson, Keith ^{[4
]}

机构：

[1] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England

[2] Queen Mary Univ London, Sch Phys & Astron, Ctr Condensed Matter & Mat Phys, London E1 4NS, England

[3] Queen Mary Univ London, Mat Res Inst, London E1 4NS, England

[4] Rutherford Appleton Lab, Sci & Technol Facil Council, Didcot OX11 0QX, Oxon, England

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 05期

基金：

英国工程与自然科学研究理事会;

关键词：

NEGATIVE LINEAR COMPRESSIBILITY; THERMAL-EXPANSION; AB-INITIO; SIMULATION;

D O I：

10.1103/PhysRevB.90.054302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report a density functional theory (DFT) study of Ag3Co(CN)(6), a material noted for its colossal positive and negative thermal expansion, and its giant negative linear compressibility. Here, we explicitly include the dispersive interaction within the DFT calculation, and find that it is essential to reproduce the ground state, the high-pressure phase, and the phonons of this material, and hence essential to understand this material's remarkable physical properties. New exotic properties are predicted. These include heat enhancement of the negative linear compressibility, a large reduction in the coefficient of thermal expansion on compression with change of sign of the mode Gruneisen parameters under pressure, and large softening of the material on heating. Our results suggest that these are associated with the weak Ag-Ag dispersive interactions acting with an efficient hinging mechanism in the framework structure.

引用

页数：11

共 45 条

[1] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[2] THERMAL-EXPANSION OF SOLIDS AT LOW-TEMPERATURES [J].

BARRON, THK ;

COLLINS, JG ;

WHITE, GK .

ADVANCES IN PHYSICS, 1980, 29 (04) :609-730

[3] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS [J].

BIRCH, F .

PHYSICAL REVIEW, 1947, 71 (11) :809-824

[4]

Cairns AB, 2013, NAT MATER, V12, P212, DOI [10.1038/NMAT3551, 10.1038/nmat3551]

[5] Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3 [J].

Cairns, Andrew B. ;

Thompson, Amber L. ;

Tucker, Matthew G. ;

Haines, Julien ;

Goodwin, Andrew L. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2012, 134 (10) :4454-4456

[6] Origin of the colossal positive and negative thermal expansion in Ag3[Co(CN)6]:: an ab initio density functional theory study [J].

Calleja, Mark ;

Goodwin, Andrew L. ;

Dove, Martin T. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (25)

[7] Direct observation of a transverse vibrational mechanism for negative thermal expansion in Zn(CN)2:: An atomic pair distribution function analysis [J].

Chapman, KW ;

Chupas, PJ ;

Kepert, CJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (44) :15630-15636

[8] Local structure in Ag3[Co(CN)6]:: colossal thermal expansion, rigid unit modes and argentophilic interactions [J].

Conterio, Michael J. ;

Goodwin, Andrew L. ;

Tucker, Matthew G. ;

Keen, David A. ;

Dove, Martin T. ;

Peters, Lars ;

Evans, John S. O. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (25)

[9]

Ctinkol M., 2008, THESIS GEORGIA I TEC

[10] Van der Waals density functional for general geometries -: art. no. 246401 [J].

Dion, M ;

Rydberg, H ;

Schröder, E ;

Langreth, DC ;

Lundqvist, BI .

PHYSICAL REVIEW LETTERS, 2004, 92 (24) :246401-1

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