Computation of correlation-induced atomic displacements and structural transformations in paramagneticKCuF3andLaMnO3

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

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

Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

(2009) I. Di Marco et al.   PHYSICAL REVIEW B

Ground-state properties of simple elements from GW calculations

(2009) Andrey Kutepov et al.   PHYSICAL REVIEW B

Mechanism for Orbital Ordering inKCuF3

(2009) E. Pavarini et al.   PHYSICAL REVIEW LETTERS

Orbital magnetism in transition metal systems: The role of local correlation effects

(2008) S. Chadov et al.   EPL

Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

(2008) Dm. Korotin et al.   EUROPEAN PHYSICAL JOURNAL B

Bandstructure meets many-body theory: the LDA+DMFT method

(2008) K Held et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

LDA+DMFT implemented with the pseudopotential plane-wave approach

(2008) G Trimarchi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Collapse of magnetic moment drives the Mott transition in MnO

(2008) Jan Kuneš et al.   NATURE MATERIALS

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

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

Dynamical Dzyaloshinsky-Moriya Interaction inKCuF3

(2008) M. V. Eremin et al.   PHYSICAL REVIEW LETTERS

Optical Evidence for Symmetry Changes above the Néel Temperature ofKCuF3

(2008) J. Deisenhofer et al.   PHYSICAL REVIEW LETTERS

Structural Relaxation due to Electronic Correlations in the Paramagnetic InsulatorKCuF3

(2008) I. Leonov et al.   PHYSICAL REVIEW LETTERS