Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)

Understanding the p-type defect chemistry of CuCrO2

(2011) David O. Scanlon et al.   JOURNAL OF MATERIALS CHEMISTRY

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

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

Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Undoped n-Type Cu2O: Fact or Fiction?

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy

(2010) D. Shin et al.   PHYSICAL REVIEW B

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

(2009) David O. Scanlon et al.   JOURNAL OF CHEMICAL PHYSICS

Small polarons in Nb- and Ta-doped rutile and anatase TiO2

(2009) Benjamin J. Morgan et al.   JOURNAL OF MATERIALS CHEMISTRY

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

(2009) Kate G. Godinho et al.   JOURNAL OF MATERIALS CHEMISTRY

Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2

(2009) Kate G. Godinho et al.   Journal of Physical Chemistry C

Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2

(2009) David O. Scanlon et al.   Journal of Physical Chemistry C

X-ray spectroscopic study of the electronic structure ofCuCrO2

(2009) T. Arnold et al.   PHYSICAL REVIEW B

Group-IIIA versus IIIB delafossites: Electronic structure study

(2009) Muhammad N. Huda et al.   PHYSICAL REVIEW B

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

(2009) David O. Scanlon et al.   PHYSICAL REVIEW B

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

On the strong impact of doping in the triangular antiferromagnet CuCrO2

(2009) A. Maignan et al.   SOLID STATE COMMUNICATIONS

First-principle study of native defects in CuScO2and CuYO2

(2008) Fang Zhi-Jie et al.   Chinese Physics B

First-Principles Study of Defects in CuGaO2

(2008) Fang Zhi-Jie et al.   CHINESE PHYSICS LETTERS

First-principles study of p-type transparent conductive oxides CuXO[sub 2] (X=Y, Sc, and Al)

(2008) Li-Jie Shi et al.   JOURNAL OF APPLIED PHYSICS

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

(2008) David O. Scanlon et al.   Journal of Physical Chemistry C

Origins of band-gap renormalization in degenerately doped semiconductors

(2008) Aron Walsh et al.   PHYSICAL REVIEW B

Nature of the Band Gap ofIn2O3Revealed by First-Principles Calculations and X-Ray Spectroscopy

(2008) Aron Walsh et al.   PHYSICAL REVIEW LETTERS

First-principle study of extrinsic defects in CuScO2 and CuYO2

(2008) Zhi-Jie Fang et al.   PHYSICS LETTERS A