Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of theBaTiO3(001) surface

Ferroelectric-Based Catalysis: Switchable Surface Chemistry

(2015) Arvin Kakekhani et al.   ACS Catalysis

Coexisting Surface Phases and Coherent One-Dimensional Interfaces on BaTiO3(001)

(2014) Erie H. Morales et al.   ACS Nano

First-principles study of180∘domain walls inBaTiO3: Mixed Bloch-Néel-Ising character

(2014) Menglei Li et al.   PHYSICAL REVIEW B

Unexpected Reconstruction of theα-Boron (111) Surface

(2014) Xiang-Feng Zhou et al.   PHYSICAL REVIEW LETTERS

New Reconstructions of the (110) Surface of RutileTiO2Predicted by an Evolutionary Method

(2014) Qinggao Wang et al.   PHYSICAL REVIEW LETTERS

Lattice screening of the polar catastrophe and hidden in-plane polarization in KNbO3/BaTiO3interfaces

(2013) Pablo García-Fernández et al.   PHYSICAL REVIEW B

Evolutionary method for predicting surface reconstructions with variable stoichiometry

(2013) Qiang Zhu et al.   PHYSICAL REVIEW B

Ferroelectric surface chemistry: First-principles study of the PbTiO3surface

(2013) Kevin Garrity et al.   PHYSICAL REVIEW B

Space-Charge Transfer in Hybrid Inorganic-Organic Systems

(2013) Yong Xu et al.   PHYSICAL REVIEW LETTERS

Atomic and Electronic Structure of theBaTiO3(001)(5×5)R26.6°Surface Reconstruction

(2012) John Mark P. Martirez et al.   PHYSICAL REVIEW LETTERS

BaTiO3(001)−(2×1): Surface Structure and Spin Density

(2012) H. L. Meyerheim et al.   PHYSICAL REVIEW LETTERS

First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics

(2012) Steve M. Young et al.   PHYSICAL REVIEW LETTERS

Atomic and Electronic Structure of the BaTiO3/Fe Interface in Multiferroic Tunnel Junctions

(2011) Laura Bocher et al.   NANO LETTERS

Electrostatic stability of insulating surfaces: Theory and applications

(2011) Massimiliano Stengel   PHYSICAL REVIEW B

Equilibrium and stability of polarization in ultrathin ferroelectric films with ionic surface compensation

(2011) G. Brian Stephenson et al.   PHYSICAL REVIEW B

A systematic study of ideal and double layer reconstructions of ABO3(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

(2010) N Iles et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electric displacement as the fundamental variable in electronic-structure calculations

(2009) Massimiliano Stengel et al.   Nature Physics

First-principles modeling of ferroelectric capacitors via constrained displacement field calculations

(2009) Massimiliano Stengel et al.   PHYSICAL REVIEW B

Phase diagram of ferroelectric BaTiO3ultrathin films under open-circuit conditions

(2008) Jie Yu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Effect of the surface polarization in polar perovskites studied from first principles

(2008) M. Fechner et al.   PHYSICAL REVIEW B

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Evolution of the Structure and Thermodynamic Stability of theBaTiO3(001)Surface

(2008) Alexie M. Kolpak et al.   PHYSICAL REVIEW LETTERS

Influence of Ferroelectric Polarization on the Equilibrium Stoichiometry of Lithium Niobate (0001) Surfaces

(2008) Sergey V. Levchenko et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS