First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

(2011) Peilin Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Concentrated solar power for renewable electricity and hydrogen production from water—a review

(2010) B. Coelho et al.   Energy & Environmental Science

Effect of ultraviolet and x-ray radiation on the work function of TiO2 surfaces

(2010) S. Gutmann et al.   JOURNAL OF APPLIED PHYSICS

Ab initio DFT + U predictions of tensile properties of iron oxides

(2010) Peilin Liao et al.   JOURNAL OF MATERIALS CHEMISTRY

Quasiparticle self-consistent GW calculation of the work functions of Al(111), Al(100), and Al(110)

(2010) Sergey V. Faleev et al.   PHYSICAL REVIEW B

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Improved photoelectrochemical performance of Ti-doped α-Fe2O3 thin films by surface modification with fluoride

(2009) Yong-Sheng Hu et al.   CHEMICAL COMMUNICATIONS

Direct Observation of the Valence Band Edge by in Situ ECSTM-ECTS in p-Type Cu2O Layers Prepared by Copper Anodization

(2009) Felipe Caballero-Briones et al.   Journal of Physical Chemistry C

Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells

(2009) Hongjun Xiang et al.   Journal of Physical Chemistry C

Crystal Faces of Cu2O and Their Stabilities in Photocatalytic Reactions

(2009) Zhaoke Zheng et al.   Journal of Physical Chemistry C

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

(2009) C. Rödl et al.   PHYSICAL REVIEW B

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Study on the ground state of NiO: The LSDA (GGA)+U method

(2008) Tuo Cai et al.   PHYSICA B-CONDENSED MATTER

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE