Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach

(2012) Hong Jiang   Journal of Physical Chemistry C

The electronic structure and optical response of rutile, anatase and brookite TiO2

(2012) M Landmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic properties of lanthanide oxides from theGWperspective

(2012) Hong Jiang et al.   PHYSICAL REVIEW B

Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential

(2012) Walid Hetaba et al.   PHYSICAL REVIEW B

Improving the modified Becke-Johnson exchange potential

(2012) David Koller et al.   PHYSICAL REVIEW B

Importance of reference Hamiltonians containing exact exchange for accurate one-shotGWcalculations of Cu2O

(2012) Leah Y. Isseroff et al.   PHYSICAL REVIEW B

Temperature dependence of band gaps in semiconductors: Electron-phonon interaction

(2012) J. Bhosale et al.   PHYSICAL REVIEW B

Performance of the modified Becke-Johnson potential for semiconductors

(2012) J. A. Camargo-Martínez et al.   PHYSICAL REVIEW B

On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals

(2012) Fabien Tran   PHYSICS LETTERS A

Rietveld refinement of KLaTiO4from X-ray powder data

(2011) Bai-Chuan Zhu et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Structural and thermoelastic properties of CaTiO3 perovskite between 7K and 400K

(2011) Kevin S. Knight   JOURNAL OF ALLOYS AND COMPOUNDS

Structural and electronic properties of ZrX2 and HfX2 (X = S and Se) from first principles calculations

(2011) Hong Jiang   JOURNAL OF CHEMICAL PHYSICS

Electronic Band Structures of ATaO3(A = Li, Na, and K) from First-Principles Many-Body Perturbation Theory

(2011) Huihui Wang et al.   Journal of Physical Chemistry C

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Semiconductor-based Photocatalytic Hydrogen Generation

(2010) Xiaobo Chen et al.   CHEMICAL REVIEWS

Communication: Explicit construction of functional derivatives in potential-driven density-functional theory

(2010) Alex P. Gaiduk et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption and Photoinduced Decomposition of Acetone and Acetic Acid on Anatase, Brookite, and Rutile TiO2 Nanoparticles

(2010) A. Mattsson et al.   Journal of Physical Chemistry C

Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases

(2010) Letizia Chiodo et al.   PHYSICAL REVIEW B

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang et al.   PHYSICAL REVIEW B

Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional

(2010) Wanxiang Feng et al.   PHYSICAL REVIEW B

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

(2010) David J. Singh   PHYSICAL REVIEW B

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

Photoluminescence behavior in MgTiO3 powders with vacancy/distorted clusters and octahedral tilting

(2009) E.A.V. Ferri et al.   MATERIALS CHEMISTRY AND PHYSICS

Localized and Itinerant States in Lanthanide Oxides United byGW @ LDA+U

(2009) Hong Jiang et al.   PHYSICAL REVIEW LETTERS

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange

(2009) E. Engel et al.   PHYSICAL REVIEW LETTERS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Inorganic Materials as Catalysts for Photochemical Splitting of Water

(2007) Frank E. Osterloh   CHEMISTRY OF MATERIALS