First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides

Novel Nanoscale Twinned Phases in Perovskite Oxides

(2012) Sergey Prosandeev et al.   ADVANCED FUNCTIONAL MATERIALS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Flexoelectric rotation of polarization in ferroelectric thin films

(2011) G. Catalan et al.   NATURE MATERIALS

Thermal conductivity of half-Heusler compounds from first-principles calculations

(2011) Junichiro Shiomi et al.   PHYSICAL REVIEW B

First-principles predictions of low-energy phases of multiferroic BiFeO3

(2011) Oswaldo Diéguez et al.   PHYSICAL REVIEW B

Bridging Multiferroic Phase Transitions by Epitaxial Strain inBiFeO3

(2010) I. C. Infante et al.   PHYSICAL REVIEW LETTERS

Recent Developments in the Methods and Applications of the Bond Valence Model

(2009) Ian David Brown   CHEMICAL REVIEWS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Electric displacement as the fundamental variable in electronic-structure calculations

(2009) Massimiliano Stengel et al.   Nature Physics

Improper ferroelectricity in perovskite oxide artificial superlattices

(2008) Eric Bousquet et al.   NATURE

SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

(2008) Roman Wahl et al.   PHYSICAL REVIEW B

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

(2008) D. I. Bilc et al.   PHYSICAL REVIEW B