Formation energies of point defects at finite temperatures

Calculating the anharmonic free energy from first principles

(2010) Zhongqing Wu   PHYSICAL REVIEW B

Vibrational contributions to the stability of point defects in bcc iron: A first-principles study

(2009) G. Lucas et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Effective semiempirical ansatz for computing anharmonic free energies

(2009) Zhongqing Wu et al.   PHYSICAL REVIEW B

Theory of defects in Si and Ge: Past, present and recent developments

(2009) S.K. Estreicher et al.   THIN SOLID FILMS

Path integral calculation of free energies: Quantum effects on the melting temperature of neon

(2008) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

(2008) Patrick Rinke et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS