Prediction of uncompensated polarity in ultrathin films

被引：89

作者：

Goniakowski, Jacek

Noguera, Claudine

Giordano, Livia

机构：

[1] Univ Paris 06, Inst Nanosci Paris, F-75015 Paris, France

[2] Univ Paris 07, Inst Nanosci Paris, F-75015 Paris, France

[3] CNRS, UMR 7588, F-75015 Paris, France

[4] Univ Milano Bicocca, Ist Nazl Fis Mat, Dipartimento Sci Mat, Milan, Italy

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 98卷 / 20期

关键词：

D O I：

10.1103/PhysRevLett.98.205701

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Relying on first principles simulations of stoichiometric MgO, ZnO, and NaCl (1x1) ultrathin (111) films, we demonstrate the existence of a critical thickness below which polarity is uncompensated: the surface charges are bulklike, and the total dipole moment and the formation energy grow linearly with thickness. This study reveals novel facets of the problematics of polarity akin to the nanoscopic size of the objects and opens stimulating perspectives on polar nanostructures with surface properties and reactivity unaffected by charge compensation as in macroscopic samples.

引用

收藏

页数：4

相关论文

共 26 条

[1] Polar surface engineering in ultrathin MgO(111)/Ag(111): Possibility of a metal-insulator transition and magnetism [J].

Arita, R ;

Tanida, Y ;

Entani, S ;

Kiguchi, M ;

Saiki, K ;

Aoki, H .

PHYSICAL REVIEW B, 2004, 69 (23) :235423-1

[2] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS [J].

BADER, RFW .

CHEMICAL REVIEWS, 1991, 91 (05) :893-928

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Growth of ZnO thin films - experiment and theory [J].

Claeyssens, F ;

Freeman, CL ;

Allan, NL ;

Sun, Y ;

Ashfold, MNR ;

Harding, JH .

JOURNAL OF MATERIALS CHEMISTRY, 2005, 15 (01) :139-148

[5] First-principles calculations for the surface termination of pure and yttria-doped zirconia surfaces [J].

Eichler, A ;

Kresse, G .

PHYSICAL REVIEW B, 2004, 69 (04)

[6] Fabrication of polar CoO(111) thin films on Pt(111) [J].

Entani, S ;

Kiguchi, M ;

Saiki, K .

SURFACE SCIENCE, 2004, 566 :165-169

[7] Stability of rocksalt (111) polar surfaces: Beyond the octopole [J].

Finocchi, F ;

Barbier, A ;

Jupille, J ;

Noguera, C .

PHYSICAL REVIEW LETTERS, 2004, 92 (13) :136101-1

[8] Graphitic nanofilms as precursors to wurtzite films: Theory - art. no. 066102 [J].

Freeman, CL ;

Claeyssens, F ;

Allan, NL ;

Harding, JH .

PHYSICAL REVIEW LETTERS, 2006, 96 (06)

[9] Using polarity for engineering oxide nanostructures: Structural phase diagram in free and supported MgO(111) ultrathin films [J].

Goniakowski, J ;

Noguera, C ;

Giordano, L .

PHYSICAL REVIEW LETTERS, 2004, 93 (21) :215702-1

[10] Bulk terminated NaCl(111) on aluminum: A polar surface of an ionic crystal? [J].

Hebenstreit, W ;

Schmid, M ;

Redinger, J ;

Podloucky, R ;

Varga, P .

PHYSICAL REVIEW LETTERS, 2000, 85 (25) :5376-5379