Nonuniform Scaling Applied to Surface Energies of Transition Metals

被引：59

作者：

Chiodo, Letizia ^{[1
,2
]}

Constantin, Lucian A. ^{[1
]}

Fabiano, Eduardo ^{[3
]}

Della Sala, Fabio ^{[1
,3
]}

机构：

[1] Ist Italiano Tecnol, Ctr Biomol Nanotechnol UNILE, I-73010 Arnesano, Italy

[2] ETSF, I-73010 Arnesano, Italy

[3] CNR, Ist Nanosci, NNL, I-73100 Lecce, Italy

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 12期

基金：

欧洲研究理事会;

关键词：

ELECTRON-GAS; DENSITY; EXCHANGE;

D O I：

10.1103/PhysRevLett.108.126402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We construct a generalized gradient approximation of the exchange-correlation energy that satisfies the nonuniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (Q2D) regime. Using spatial and energetic analyses of metal (111) surfaces, we show that the Q2D behavior is important at the surface of most transition metals, and that the here proposed Q2D-generalized gradient approximation functional predicts for these metals accurate surface energies as well as bulk properties.

引用

页数：5

共 29 条

[1] Correlation energy and spin polarization in the 2D electron gas [J].

Attaccalite, C ;

Moroni, S ;

Gori-Giorgi, P ;

Bachelet, GB .

PHYSICAL REVIEW LETTERS, 2002, 88 (25) :2566011-2566014

[2] Cu(100) surface: High-resolution experimental and theoretical band mapping [J].

Baldacchini, C ;

Chiodo, L ;

Allegretti, F ;

Mariani, C ;

Betti, MG ;

Monachesi, P ;

Del Sole, R .

PHYSICAL REVIEW B, 2003, 68 (19)

[3] Thickness-dependent fcc-hcp phase transformation in polycrystalline titanium thin films [J].

Chakraborty, J. ;

Kumar, Kishor ;

Ranjan, Rajeev ;

Chowdhury, S. Ghosh ;

Singh, S. R. .

ACTA MATERIALIA, 2011, 59 (07) :2615-2623

[4] Correlation energy functional from jellium surface analysis [J].

Constantin, Lucian A. ;

Chiodo, Letizia ;

Fabiano, Eduardo ;

Bodrenko, Igor ;

Della Sala, Fabio .

PHYSICAL REVIEW B, 2011, 84 (04)

[5] Semiclassical Neutral Atom as a Reference System in Density Functional Theory [J].

Constantin, Lucian A. ;

Fabiano, E. ;

Laricchia, S. ;

Della Sala, F. .

PHYSICAL REVIEW LETTERS, 2011, 106 (18)

[6] Dimensional crossover of the exchange-correlation energy at the semilocal level [J].

Constantin, Lucian A. .

PHYSICAL REVIEW B, 2008, 78 (15)

[7] Collapse of the electron gas to two dimensions in density functional theory [J].

Constantin, Lucian A. ;

Perdew, John P. ;

Pitarke, J. M. .

PHYSICAL REVIEW LETTERS, 2008, 101 (01)

[8] High-level correlated approach to the jellium surface energy, without uniform-gas input [J].

Constantin, Lucian A. ;

Pitarke, J. M. ;

Dobson, J. F. ;

Garcia-Lekue, A. ;

Perdew, John P. .

PHYSICAL REVIEW LETTERS, 2008, 100 (03)

[9]

Dobson JF, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.081108

[10] Exchange-correlation generalized gradient approximation for gold nanostructures [J].

Fabiano, E. ;

Constantin, Lucian A. ;

Della Sala, F. .

JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (19)

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