相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Development of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations
Shi Liu et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2013)
First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
Jacek C. Wojdel et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2013)
Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric
Hiroyuki Takenaka et al.
PHYSICAL REVIEW LETTERS (2013)
Recent Developments in the Methods and Applications of the Bond Valence Model
Ian David Brown
CHEMICAL REVIEWS (2009)
Pressure induced phase transitions in PbTiO3
P. Ganesh et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric
Ilya Grinberg et al.
PHYSICAL REVIEW LETTERS (2009)
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems
Adri C. T. van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Shell model potential for PbTiO3 and its applicability to surfaces and domain walls
T. Shimada et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Origin of morphotropic phase boundaries in ferroelectrics
Muhtar Ahart et al.
NATURE (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Order-disorder character of PbTiO3
Young-Han Shin et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Nucleation and growth mechanism of ferroelectric domain-wall motion
Young-Han Shin et al.
NATURE (2007)
Atom-based bond-order potentials for modelling mechanical properties of metals
M. Aoki et al.
PROGRESS IN MATERIALS SCIENCE (2007)
A new simplifying approach to molecular geometry description: the vectorial bond-valence model
Miguel Angel Harvey et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2006)
Pressure-induced anomalous phase transitions and colossal enhancement of piezoelectricity in PbTiO3 -: art. no. 037601
ZG Wu et al.
PHYSICAL REVIEW LETTERS (2005)
Atomic-level simulation of ferroelectricity in oxide materials
M. Sepliarsky et al.
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE (2005)
Development of a bond-valence molecular-dynamics model for complex oxides
YH Shin et al.
PHYSICAL REVIEW B (2005)
Local structure and macroscopic properties in PbMg1/3Nb2/3O3-PbTiO3 and PbZn1/3Nb2/3O3-PbTiO3 solid solutions -: art. no. 220101
I Grinberg et al.
PHYSICAL REVIEW B (2004)
First-principles computation of material properties: the ABINIT software project
X Gonze et al.
COMPUTATIONAL MATERIALS SCIENCE (2002)
Relationship between local structure and phase transitions of a disordered solid solution
I Grinberg et al.
NATURE (2002)
Bond-order potentials: bridging the electronic to atomistic modelling hierarchies
DG Pettifor et al.
COMPUTATIONAL MATERIALS SCIENCE (2002)
Ab initio study of ferroelectric domain walls in PbTiO3
B Meyer et al.
PHYSICAL REVIEW B (2002)