Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F

Thiophene-based Two-Dimensional Dion–Jacobson Perovskite Solar Cells with over 15% Efficiency

(2020) Di Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strategy for Modifying Layered Perovskites toward Efficient Solar Light-Driven Photocatalysts for Removal of Chlorinated Pollutants

(2020) Monica Raciulete et al.   Catalysts

Structural and thermal properties of La-containing Dion – Jacobson homologous series

(2020) A.V. Knyazev et al.   JOURNAL OF SOLID STATE CHEMISTRY

Two-Dimensional Dion–Jacobson Hybrid Lead Iodide Perovskites with Aromatic Diammonium Cations

(2019) Xiaotong Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Properties of a predicted tetragonal carbon allotrope: First principles study

(2018) Dong-Dong Pang et al.   DIAMOND AND RELATED MATERIALS

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

(2018) D. V. Suetin et al.   PHYSICS OF THE SOLID STATE

Crystal structures of new layered perovskite-type oxyfluorides, CsANb2O6F (A = Sr and Ca) and comparison with pyrochlore-type CsNb2O5F

(2018) Chung-Yul Yoo et al.   JOURNAL OF SOLID STATE CHEMISTRY

Structural, elastic and thermodynamic properties of tetragonal and orthorhombic polymorphs of Sr2GeN2: anab initioinvestigation

(2016) A. Bedjaoui et al.   HIGH PRESSURE RESEARCH

Structural, electronic, optical and elastic properties of the complex K2PtCl6-structure hydridesARuH6(A= Mg, Ca, Sr and Ba): first-principles study

(2016) O. Boudrifa et al.   PHILOSOPHICAL MAGAZINE

Ab-initio study of structural, electronic, elastic and mechanical properties of RuAl1−xGax (x=0, 0.25, 0.50, 0.75 and 1)

(2015) Bushra Fatima et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Exfoliation of Dion-Jacobson Layered Perovskite into Macromolecular Nanoplatelet

(2013) Won-Jae Lee et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Synthesis, Exfoliation, and Electronic/Protonic Conductivity of the Dion–Jacobson Phase Layer Perovskite HLa2TiTa2O10

(2013) TsingHai Wang et al.   CHEMISTRY OF MATERIALS

Electronic structure of KCa2Nb3O10as envisaged by density functional theory and valence electron energy loss spectroscopy

(2013) Kulpreet Singh Virdi et al.   PHYSICAL REVIEW B

Physical properties of thermoelectric zinc antimonide using first-principles calculations

(2012) Philippe Jund et al.   PHYSICAL REVIEW B

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

Elasticity, electronic structure, chemical bonding and optical properties of monoclinic ZrO2 from first-principles

(2010) Qi-Jun Liu et al.   PHYSICA B-CONDENSED MATTER

Optical properties of ferroelectricBi4Ti3O12

(2010) David J. Singh et al.   PHYSICAL REVIEW B

Ion-Exchangeable, Electronically Conducting Layered Perovskite Oxyfluorides

(2009) Yoji Kobayashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Universal Elastic Anisotropy Index

(2008) Shivakumar I. Ranganathan et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Dimensional modification of oxyfluoride lattice: Preparation and structure of A′ANb2O6F (A′=Na, K, A=Ca, Sr)

(2007) Chung-Yul Yoo et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS