172 citations · 429 across the 11 of their papers we have counts for
6 papers · 1 filter
Mag4: An Automated First-Principles Workflow to Extract Magnetic Interactions, from Pair Couplings to Four-Spin Ring Exchange
Xavier Rocquefelte, Peter Blaha
Chemists design magnetic materials through structure-property relationships built on pairwise exchange couplings , now extracted routinely from first principles by energy-mappin…
Interplay of Magnetism and Transport in HoBi
H. -Y. Yang, J. Gaudet, A. A. Aczel +4
We report the observation of an extreme magnetoresistance (XMR) in HoBi with a large magnetic moment from Ho f-electrons. Neutron scattering is used to determine the magnetic wave…
Transition from reconstruction towards thin film on the (110) surface of strontium titanate
Z. Wang, A. Loon, A. Subramanian +12
The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also…
Ab-initio perspective on the Mollwo-Ivey relation for F-centers in alkali halides
P. Tiwald, F. Karsai, R. Laskowski +4
We revisit the well-known Mollwo-Ivey relation that describes the "universal" dependence of the absorption energies of F-type color centers on the lattice constant of the alkal…
Application of Finite Strain Landau Theory To High Pressure Phase Transitions
A. Tröster, W. Schranz, F. Karsai +1
In this paper we explain how to set up what is in fact the only possible consistent construction scheme for a Landau theory of high pressure phase transitions that systematically a…
First-principles study of the ferroelastic phase transition in CaCl_2
J. A. Valgoma, J. M. Perez-Mato, Alberto Garcia +2
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase t…