722 citations · 5.6k across the 88 of their papers we have counts for
14 papers · 1 filter
Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase MnGaC
H. J. M. Jönsson, M. Ekholm, I. Leonov +3
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase MnGaC with the main focus given to the origin of magne…
Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
I. Leonov, A. O. Shorikov, V. I. Anisimov +1
We perform a comprehensive theoretical study of the pressure-induced evolution of the electronic structure, magnetic state, and phase stability of the late transition metal monoxid…
Mott and spin-Peierls physics in TiPO under high pressure
H. Johan M. Jönsson, Marcus Ekholm, Silke Biermann +2
TiPO is a Mott insulator and one of few inorganic compounds featuring a spin-Peierls phase at low temperature. Recent experimental studies have suggested the presence of spin-P…
Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type FeO under ultra-high pressures
I. Leonov, G. Kh. Rozenberg, I. A. Abrikosov
The archetypal Mott insulator hematite, FeO, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-te…
Inverse pressure-induced Mott transition in TiPO
H. Johan M. Jönsson, Marcus Ekholm, Maxim Bykov +3
TiPO shows interesting structural and magnetic properties as temperature and pressure are varied, such as a spin-Peierls phase transition and the development of incommensurate…
Theoretical and experimental evidence of a site-selective Mott transition in Fe2O3 under pressure
E. Greenberg, I. Leonov, S. Layek +6
We provide experimental and theoretical evidence for a novel type of pressure-induced insulator-metal transition characterized by site-selective delocalization of the electrons. Mö…
Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
I. Leonov, A. Ponomareva, R. Nazarov +1
We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiowüstite FeMgO with in the range between 00.875 using a…
Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
I. Leonov, L. Pourovskii, A. Georges +1
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by e…
Fermi-liquid behavior and thermal conductivity of ε-iron at Earth's core conditions
L. V. Pourovskii, J. Mravlje, A. Georges +2
The electronic state and transport properties of hot dense iron are of the utmost importance to geophysics. Combining the density functional and dynamical mean field theories we st…
The role of N defects in paramagnetic CrN at finite temperatures from first-principles
Elham Mozafari, Björn Alling, Peter Steneteg +1
Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations…
Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals
Viktor Ivády, Rickard Armiento, Krisztián Szász +3
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correct…
Electronic properties and magnetism of iron at the Earth's inner core conditions
L. V. Pourovskii, T. Miyake, S. I. Simak +3
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc,…
Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
B. Alling, T. Marten, I. A. Abrikosov
We use first-principles calculations to study the effect of magnetic disorder and electron correlations on the structural and thermodynamic properties of CrN. We illustrate the usa…
Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
L. Chioncel, L. Vitos, I. A. Abrikosov +3
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean f…