Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

Prediction of Stable Nitride Perovskites

(2015) Rafael Sarmiento-Pérez et al.   CHEMISTRY OF MATERIALS

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Crystal and chemical anisotropy effects in AE2ZnN2, (AE = Ca, Sr, Ba) from ab initio

(2015) Samir F. Matar et al.   SOLID STATE SCIENCES

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting

(2014) Takashi Hisatomi et al.   CHEMICAL SOCIETY REVIEWS

Experimental Synthesis and Properties of Metastable CuNbN2 and Theoretical Extension to Other Ternary Copper Nitrides

(2014) Andriy Zakutayev et al.   CHEMISTRY OF MATERIALS

Electrostatics-based finite-size corrections for first-principles point defect calculations

(2014) Yu Kumagai et al.   PHYSICAL REVIEW B

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Structural and Optoelectronic Characterization of RF Sputtered ZnSnN2

(2013) Lise Lahourcade et al.   ADVANCED MATERIALS

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach

(2013) Andriy Zakutayev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

Electronic structure and band alignment of zinc nitride, Zn3N2

(2013) Su-Hyun Yoo et al.   RSC Advances

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

(2012) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

(2012) Yabi Wu et al.   Energy & Environmental Science

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

How Evolutionary Crystal Structure Prediction Works—and Why

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

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

High-Pressure Synthesis, Crystal Structure, and Characterization of Zn2PN3 - A New catena-Polynitridophosphate

(2010) Stefan J. Sedlmaier et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations

(2009) Atsuto Seko et al.   PHYSICAL REVIEW B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS