New Low‐Energy Crystal Structures in ZrO 2 and HfO 2

Ab initio interphase characteristics in HfO2 and ZrO2 and nucleation of the polar phase

(2021) Max Falkowski et al.   APPLIED PHYSICS LETTERS

Kinetically stabilized ferroelectricity in bulk single-crystalline HfO2:Y

(2021) Xianghan Xu et al.   NATURE MATERIALS

Scale-free ferroelectricity induced by flat phonon bands in HfO2

(2020) Hyun-Jae Lee et al.   SCIENCE

On the Origin of the Large Remanent Polarization in La:HfO 2

(2019) Tony Schenk et al.   Advanced Electronic Materials

The Abinitproject: Impact, environment and recent developments

(2019) Xavier Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Prediction of new metastable $$\hbox {HfO}_{2}$$ HfO 2 phases: toward understanding ferro- and antiferroelectric films

(2017) S. V. Barabash   Journal of Computational Electronics

The origin of ferroelectricity in Hf1−xZrxO2: A computational investigation and a surface energy model

(2015) R. Materlik et al.   JOURNAL OF APPLIED PHYSICS

Pathways towards ferroelectricity in hafnia

(2014) Tran Doan Huan et al.   PHYSICAL REVIEW B

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Ferroelectricity in hafnium oxide thin films

(2011) T. S. Böscke et al.   APPLIED PHYSICS LETTERS

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

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

Martensitic phase transition in pure zirconia: a crystal chemistry viewpoint

(2011) Gilles Trolliard et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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