Prediction ofA2BX4metal-chalcogenide compounds via first-principles thermodynamics

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

(2011) Tula R. Paudel et al.   ADVANCED FUNCTIONAL MATERIALS

Universal Electrostatic Origin of Cation Ordering in A2BO4Spinel Oxides

(2011) Vladan Stevanović et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Topological Insulators in Ternary Compounds with a Honeycomb Lattice

(2011) Hai-Jun Zhang et al.   PHYSICAL REVIEW LETTERS

Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach

(2010) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Transparent Conducting Oxides in the ZnO-In2O3-SnO2System

(2010) Cathleen A. Hoel et al.   CHEMISTRY OF MATERIALS

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations

(2010) David Kieven et al.   PHYSICAL REVIEW B

Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications

(2010) Thomas Gruhn   PHYSICAL REVIEW B

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment

(2009) Cyrus Wadia et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   PHYSICAL REVIEW B

Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach

(2008) Paulo Piquini et al.   PHYSICAL REVIEW LETTERS