Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advancedab initiomethods

Exceptionally strong magnetism in the 4dperovskitesRTcO3(R=Ca, Sr, Ba)

(2011) C. Franchini et al.   PHYSICAL REVIEW B

Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

(2011) A. Stroppa et al.   PHYSICAL REVIEW B

Hybrid functional study of proper and improper multiferroics

(2010) A. Stroppa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polaronic distortion and vacancy-induced magnetism in MgO

(2010) A. Droghetti et al.   PHYSICAL REVIEW B

Structural, vibrational, and quasiparticle properties of the Peierls semiconductorBaBiO3: A hybrid functional and self-consistentGW+vertex-correctionsstudy

(2010) C. Franchini et al.   PHYSICAL REVIEW B

A practical first-principles band-theory approach to the study of correlated materials

(2009) A. Filippetti et al.   EUROPEAN PHYSICAL JOURNAL B

Self-interaction correction in multiple scattering theory: application to transition metal oxides

(2009) M Däne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO

(2009) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

Exchange coupling in transition metal monoxides: Electronic structure calculations

(2009) Guntram Fischer et al.   PHYSICAL REVIEW B

Polaronic Hole Trapping in DopedBaBiO3

(2009) C. Franchini et al.   PHYSICAL REVIEW LETTERS

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spin wave dispersion based on the quasiparticle self-consistentGWmethod: NiO, MnO and α-MnAs

(2008) Takao Kotani et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Collapse of magnetic moment drives the Mott transition in MnO

(2008) Jan Kuneš et al.   NATURE MATERIALS

Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides

(2008) I D Hughes et al.   NEW JOURNAL OF PHYSICS