DFT calculations of point defects on UN(001) surface

被引：29

作者：

Bocharov, D. ^{[1
,2
,3
]}

Gryaznov, D. ^{[1
]}

Zhukovskii, Yu. F. ^{[1
]}

Kotomin, E. A. ^{[1
]}

机构：

[1] Inst Solid State Phys, LV-1063 Riga, Latvia

[2] Univ Latvia, Fac Math & Phys, LV-1002 Riga, Latvia

[3] Univ Latvia, Fac Comp, LV-1586 Riga, Latvia

来源：

SURFACE SCIENCE | 2011年 / 605卷 / 3-4期

关键词：

Density functional theory calculations; Uranium mononitride; (001) surface; Surface defects; ELECTRONIC-STRUCTURE; URANIUM; UN; NITRIDE; LCAO;

D O I：

10.1016/j.susc.2010.11.007

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：

The density functional theory is used in a study of point defects on both UN(001) surface and sub-surface layers. We compare the results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with a full geometry, electronic and spin density optimization. The electronic charge density re-distribution, density of states, magnetic moments of U atoms and local atomic displacements around defects are carefully analyzed. It is predicted that the vacancies are formed easier on the surface, whereas the property of sub-surface layer does not differ significantly from the central one in the slab. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：396 / 400

页数：5

共 31 条

[1] Structural stability in uranium [J].

Akella, J ;

Weir, S ;

Wills, JM ;

Soderlind, P .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (39) :L549-L555

[2]

[Anonymous], NIST CHEM WEB BOOK

[3] THE EFFECT OF OXYGEN IMPURITY ON THE CHARACTERISTICS OF URANIUM AND URANIUM PLUTONIUM MIXED NITRIDE FUELS [J].

ARAI, Y ;

MORIHIRA, M ;

OHMICHI, T .

JOURNAL OF NUCLEAR MATERIALS, 1993, 202 (1-2) :70-78

[4] Density functional study of the actinide nitrides [J].

Atta-Fynn, Raymond ;

Ray, Asok K. .

PHYSICAL REVIEW B, 2007, 76 (11)

[5]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[6] SOME ASPECTS OF THE ELECTRONIC-STRUCTURE OF URANIUM PNICTIDES AND CHALCOGENIDES [J].

BROOKS, MSS ;

GLOTZEL, D .

PHYSICA B & C, 1980, 102 (1-3) :51-58

[7] ELECTRONIC-STRUCTURE OF NACL-TYPE COMPOUNDS OF THE LIGHT ACTINIDES .1. UN, UC AND UO [J].

BROOKS, MSS .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1984, 14 (03) :639-652

[8] GGA plus U study of the incorporation of iodine in uranium dioxide [J].

Dorado, B. ;

Freyss, M. ;

Martin, G. .

EUROPEAN PHYSICAL JOURNAL B, 2009, 69 (02) :203-209

[9]

Dovesi R., 2006, CRYSTAL2006 User's Manual

[10] A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations [J].

Evarestov, R. A. ;

Bandura, A. V. ;

Losev, M. V. ;

Kotomin, E. A. ;

Zhukovskii, Yu. F. ;

Bocharov, D. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (13) :2079-2087

← 1 2 3 4 →