Activation entropies for diffusion in cubic silicon carbide from first principles

Palladium in cubic silicon carbide: Stability and kinetics

(2009) Guido Roma   JOURNAL OF APPLIED PHYSICS

The importance of anharmonic effects in models that interconnect point defect parameters with bulk properties in solids

(2009) P. Varotsos   JOURNAL OF APPLIED PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles study of neutral silicon interstitials in 3C- and 4H-SiC

(2009) Ting Liao et al.   PHILOSOPHICAL MAGAZINE

Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations

(2009) Péter Ágoston et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of a Frenkel-pair defect in electron-irradiated 3CSiC

(2009) N. T. Son et al.   PHYSICAL REVIEW B

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

Identification of intrinsic defects in SiC: Towards an understanding of defect aggregates by combining theoretical and experimental approaches

(2008) Michel Bockstedte et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Elastic effects on relaxation volume tensor calculations

(2008) B. Puchala et al.   PHYSICAL REVIEW B

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

First-Principles Calculation of Self-Diffusion Coefficients

(2008) M. Mantina et al.   PHYSICAL REVIEW LETTERS