Anion order in oxysulfide perovskites: origins and implications

Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides

(2019) Masanori Kaneko et al.   Journal of Energy Chemistry

Oxysulfide photocatalyst for visible-light-driven overall water splitting

(2019) Qian Wang et al.   NATURE MATERIALS

Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7–xSx

(2019) Geneva Laurita et al.   CHEMISTRY OF MATERIALS

Structural Diversity from Anion Order in Heteroanionic Materials

(2018) Nenian Charles et al.   CHEMISTRY OF MATERIALS

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

First principles study of structural, electronic and optical properties of perovskites CaZrO 3 and CaHfO 3 in cubic phase

(2018) D.M. Hoat et al.   SOLID STATE COMMUNICATIONS

Expanding frontiers in materials chemistry and physics with multiple anions

(2018) Hiroshi Kageyama et al.   Nature Communications

Multiferroism in Iron-Based Oxyfluoride Perovskites

(2018) Steven T. Hartman et al.   INORGANIC CHEMISTRY

Role of Multiple Charge States of Ce in the Scintillation of ABO3 Perovskites

(2018) G. Pilania et al.   Physical Review Applied

Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

(2017) Korina Kuhar et al.   Energy & Environmental Science

Chalcogenide perovskites – an emerging class of ionic semiconductors

(2016) Samanthe Perera et al.   Nano Energy

Anion order in perovskites: a group-theoretical analysis

(2016) M. V. Talanov et al.   Acta Crystallographica A-Foundation and Advances

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Crystal structure representations for machine learning models of formation energies

(2015) Felix Faber et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Chalcogenide Perovskites for Photovoltaics

(2015) Yi-Yang Sun et al.   NANO LETTERS

A2B′B″O6 perovskites: A review

(2015) Sami Vasala et al.   PROGRESS IN SOLID STATE CHEMISTRY

The electronic structure of lanthanide doped compounds with 3d, 4d, 5d, or 6d conduction band states

(2014) Pieter Dorenbos   JOURNAL OF LUMINESCENCE

Electronic structure and biaxial strain inRbHgF3perovskite and hybrid improper ferroelectricity in(Na,Rb)Hg2F6and(K,Rb)Hg2F6superlattices

(2014) Ghanshyam Pilania et al.   PHYSICAL REVIEW B

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Generating derivative structures at a fixed concentration

(2012) Gus L.W. Hart et al.   COMPUTATIONAL MATERIALS SCIENCE

Subextensive Entropies and Open Order in Perovskite Oxynitrides

(2012) Philip J. Camp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling

(2011) Nicole A. Benedek et al.   PHYSICAL REVIEW LETTERS

A new computer tool at the Bilbao Crystallographic Server to detect and characterize pseudosymmetry

(2011) Cesar Capillas et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Cation ordering in perovskites

(2010) Graham King et al.   JOURNAL OF MATERIALS CHEMISTRY

Anion order in perovskite oxynitrides

(2010) Minghui Yang et al.   Nature Chemistry

Water Splitting on Semiconductor Catalysts under Visible-Light Irradiation

(2009) Rufino M. Navarro Yerga et al.   ChemSusChem

Heterogeneous photocatalyst materials for water splitting

(2008) Akihiko Kudo et al.   CHEMICAL SOCIETY REVIEWS

First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitridesABO2N (A= Ca, Sr, Ba;B= Ta, Nb)

(2008) Holger Wolff et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improper ferroelectricity in perovskite oxide artificial superlattices

(2008) Eric Bousquet et al.   NATURE

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B