Evolutionary search for new high-kdielectric materials: methodology and applications to hafnia-based oxides

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Development of hafnium based high-k materials—A review

(2011) J.H. Choi et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Denser than diamond:Ab initiosearch for superdense carbon allotropes

(2011) Qiang Zhu et al.   PHYSICAL REVIEW B

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Electronic band structure of zirconia and hafnia polymorphs from theGWperspective

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Evolutionary crystal structure prediction as a tool in materials design

(2008) Artem R Oganov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles study on doping and phase stability ofHfO2

(2008) Choong-Ki Lee et al.   PHYSICAL REVIEW B

Band offsets of ultrathin high-κoxide films with Si

(2008) Eric Bersch et al.   PHYSICAL REVIEW B