Identification of the ferroelectric switching process and dopant-dependent switching properties in orthorhombic HfO2: A first principles insight

被引:197
作者
Clima, S. [1 ]
Wouters, D. J. [1 ,2 ]
Adelmann, C. [1 ]
Schenk, T. [3 ]
Schroeder, U. [3 ]
Jurczak, M. [1 ]
Pourtois, G. [1 ,4 ]
机构
[1] IMEC, B-3001 Louvain, Belgium
[2] Katholieke Univ Leuven, B-3001 Louvain, Belgium
[3] Tech Univ Dresden, NaMLab, D-01187 Dresden, Germany
[4] Univ Antwerp, PLASMANT, B-2610 Antwerp, Belgium
关键词
POLARIZATION; ZRO2;
D O I
10.1063/1.4867975
中图分类号
O59 [应用物理学];
学科分类号
摘要
The origin of the ferroelectric polarization switching in orthorhombic HfO2 has been investigated by first principles calculations. The phenomenon can be regarded as being the coordinated displacement of four O ions in the orthorhombic unit cell, which can lead to a saturated polarization as high as 53 mu C/cm(2). We show the correlation between the computed polarization reversal barrier and the experimental coercive fields. (C) 2014 AIP Publishing LLC.
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页数:4
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共 18 条
[1]   Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films [J].
Beckman, S. P. ;
Wang, Xinjie ;
Rabe, Karin M. ;
Vanderbilt, David .
PHYSICAL REVIEW B, 2009, 79 (14)
[2]   Ferroelectricity in hafnium oxide thin films [J].
Boescke, T. S. ;
Mueller, J. ;
Braeuhaus, D. ;
Schroeder, U. ;
Boettger, U. .
APPLIED PHYSICS LETTERS, 2011, 99 (10)
[3]  
Dittrich R, 2002, J MAGN MAGN MATER, V250, pL12, DOI 10.1016/S0304-8853(02)00388-8
[4]   The effects of polarization dynamics and domain switching energies on field induced phase transformations of perovskite ferroelectrics [J].
Franzbach, Daniel J. ;
Xu, Bai-Xiang ;
Mueller, Ralf ;
Webber, Kyle G. .
APPLIED PHYSICS LETTERS, 2011, 99 (16)
[5]   General features of the intrinsic ferroelectric coercive field [J].
Fridkin, VM ;
Ducharme, S .
PHYSICS OF THE SOLID STATE, 2001, 43 (07) :1320-1324
[6]   QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].
Giannozzi, Paolo ;
Baroni, Stefano ;
Bonini, Nicola ;
Calandra, Matteo ;
Car, Roberto ;
Cavazzoni, Carlo ;
Ceresoli, Davide ;
Chiarotti, Guido L. ;
Cococcioni, Matteo ;
Dabo, Ismaila ;
Dal Corso, Andrea ;
de Gironcoli, Stefano ;
Fabris, Stefano ;
Fratesi, Guido ;
Gebauer, Ralph ;
Gerstmann, Uwe ;
Gougoussis, Christos ;
Kokalj, Anton ;
Lazzeri, Michele ;
Martin-Samos, Layla ;
Marzari, Nicola ;
Mauri, Francesco ;
Mazzarello, Riccardo ;
Paolini, Stefano ;
Pasquarello, Alfredo ;
Paulatto, Lorenzo ;
Sbraccia, Carlo ;
Scandolo, Sandro ;
Sclauzero, Gabriele ;
Seitsonen, Ari P. ;
Smogunov, Alexander ;
Umari, Paolo ;
Wentzcovitch, Renata M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)
[7]   A climbing image nudged elastic band method for finding saddle points and minimum energy paths [J].
Henkelman, G ;
Uberuaga, BP ;
Jónsson, H .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :9901-9904
[8]   THEORY OF POLARIZATION OF CRYSTALLINE SOLIDS [J].
KINGSMITH, RD ;
VANDERBILT, D .
PHYSICAL REVIEW B, 1993, 47 (03) :1651-1654
[9]   Relative stability of ZrO2 and HfO2 structural phases [J].
Lowther, JE ;
Dewhurst, JK ;
Leger, JM ;
Haines, J .
PHYSICAL REVIEW B, 1999, 60 (21) :14485-14488
[10]   Downscaling ferroelectric field effect transistors by using ferroelectric Si-doped HfO2 [J].
Martin, Dominik ;
Yurchuk, Ekaterina ;
Mueller, Stefan ;
Mueller, Johannes ;
Paul, Jan ;
Sundquist, Jonas ;
Slesazeck, Stefan ;
Schloesser, Till ;
van Bentum, Ralf ;
Trentzsch, Martin ;
Schroeder, Uwe ;
Mikolajick, Thomas .
SOLID-STATE ELECTRONICS, 2013, 88 :65-68