Lattice match in density functional calculations:: ice Ih vs. β-AgI

被引：51

作者：

Feibelman, Peter J. ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 32期

关键词：

D O I：

10.1039/b808482n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional optimizations of the crystal parameters of ice Ih and beta-AgI imply lattice mismatches of 4.2 to 7.9%, in a survey of eight common, approximate (non-hybrid) functionals, too large to allow a meaningful contribution from Density Functional Theory to the discussion of the significance of lattice match in ice nucleation.

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收藏

页码：4688 / 4691

页数：4

相关论文

共 44 条

[31] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

[32]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[33] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION (VOL 46, PG 6671, 1992) [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1993, 48 (07) :4978-4978

[34] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[35]

Petrenko V. F., 1999, PHYS ICE, P39

[36]

PRUPPACHER HR, 1997, MICROPHYSICS CLOUDS, P332

[37] LATTICE-CONSTANTS AND THERMAL-EXPANSION OF H2O AND D2O ICE IH BETWEEN 10 AND 265 K [J].

ROTTGER, K ;

ENDRISS, A ;

IHRINGER, J ;

DOYLE, S ;

KUHS, WF .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1994, 50 :644-648

[38] Instability of ice films [J].

Sadtchenko, V ;

Ewing, GE ;

Nutt, DR ;

Stone, AJ .

LANGMUIR, 2002, 18 (12) :4632-4636

[39] On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit [J].

Santra, Biswajit ;

Michaelides, Angelos ;

Scheffler, Matthias .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (18)

[40] Growth of multilayer ice films and the formation of cubic ice imaged with STM [J].

Thurmer, Konrad ;

Bartelt, Norman C. .

PHYSICAL REVIEW B, 2008, 77 (19)

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