First-principles study of misfit strain-stabilized ferroelectric SnTiO3

Structure and Properties of Functional Oxide Thin Films: Insights From Electronic-Structure Calculations

(2011) James M. Rondinelli et al.   ADVANCED MATERIALS

Structural and Dielectric Properties of SnTiO3, a Putative Ferroelectric

(2011) Thomas Fix et al.   CRYSTAL GROWTH & DESIGN

Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3perovskites

(2011) Joseph W. Bennett et al.   PHYSICAL REVIEW B

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

First-principles accurate total energy surfaces for polar structural distortions ofBaTiO3,PbTiO3, andSrTiO3: Consequences for structural transition temperatures

(2010) Takeshi Nishimatsu et al.   PHYSICAL REVIEW B

Goldstone-like States in a Layered Perovskite with Frustrated Polarization: A First-Principles Investigation ofPbSr2Ti2O7

(2010) S. M. Nakhmanson et al.   PHYSICAL REVIEW LETTERS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb)

(2009) A. I. Lebedev   PHYSICS OF THE SOLID STATE

First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material

(2008) S.F. Matar et al.   CHEMICAL PHYSICS

First-Principles Study of Lead-Free Piezoelectric SnTiO3

(2008) Yoshitaka Uratani et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Origin of morphotropic phase boundaries in ferroelectrics

(2008) Muhtar Ahart 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