Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design

Band-structure calculations for the 3dtransition metal oxides inGW

(2013) Stephan Lany   PHYSICAL REVIEW B

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

Origin of the diverse behavior of oxygen vacancies inABO3perovskites: A symmetry based analysis

(2012) Wan-Jian Yin et al.   PHYSICAL REVIEW B

Prediction ofA2BX4metal-chalcogenide compounds via first-principles thermodynamics

(2012) X. Zhang et al.   PHYSICAL REVIEW B

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

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

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac et al.   PHYSICAL REVIEW LETTERS

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

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

Determination of the Solubility of Tin in Indium Oxide Using In Situ and Ex Situ X-Ray Diffraction

(2011) G. B. González et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4

(2011) Arpun R. Nagaraja et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Inverse design approach to hole doping in ternary oxides: Enhancingp-type conductivity in cobalt oxide spinels

(2011) J. D. Perkins et al.   PHYSICAL REVIEW B

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4and Ag3VO4as a case study

(2011) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state

(2010) Stephan Lany et al.   APPLIED PHYSICS LETTERS

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

(2010) David O. Scanlon et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting polaronic defect states by means of generalized Koopmans density functional calculations

(2010) Stephan Lany   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Defects in ZnO

(2009) M. D. McCluskey et al.   JOURNAL OF APPLIED PHYSICS

Origin ofp-type conduction in single-crystalCuAlO2

(2009) J. Tate et al.   PHYSICAL REVIEW B

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

Fundamentals of zinc oxide as a semiconductor

(2009) Anderson Janotti et al.   REPORTS ON PROGRESS IN PHYSICS

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   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