Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

Structural and magnetic ground-state properties ofγ-FeMn alloys fromab initiocalculations

(2011) M. Ekholm et al.   PHYSICAL REVIEW B

Formation energies of point defects at finite temperatures

(2010) B. Grabowski et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism

(2010) Alison J. Hatt et al.   PHYSICAL REVIEW B

First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron

(2010) R. Nazarov et al.   PHYSICAL REVIEW B

Assessing common density functional approximations for theab initiodescription of monovacancies in metals

(2009) L. Delczeg et al.   PHYSICAL REVIEW B

Lattice defects dominating hydrogen-related failure of metals

(2008) K. Takai et al.   ACTA MATERIALIA

The AM05 density functional applied to solids

(2008) Ann E. Mattsson et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic surface error in the Si interstitial formation energy

(2008) Ann E. Mattsson et al.   PHYSICAL REVIEW B

Configurational thermodynamics of alloys from first principles: effective cluster interactions

(2008) A V Ruban et al.   REPORTS ON PROGRESS IN PHYSICS