Related papers: Spin state of negative charge-transfer material Sr…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
Defects ubiquitously exist in crystal materials and usually exhibit a very different nature than the bulk matrix, and hence, their presence can have significant impacts on the properties of devices. Although it is well accepted that the…
The magnetic properties of (Ca,Sr)RuO_3 and Sr_2YRuO_6 are studied within the context of band structure based Stoner theory. LSDA calculations without recourse to strong correlation effects yield the correct magnetic behavior and order in…
Ca_3Co_{2-x}Mn_xO_6 (x ~ 0.96) is a multiferroic with spin-chains of alternating Co(2+) and Mn(4+) ions. The spin state of Co(2+) remains unresolved, due to a discrepancy between high temperature X-ray absorption (S=3/2) and low temperature…
A first-principles investigation of cubic-BaRuO$_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic…
Magnetic skyrmions are localized magnetic structures that retain their shape and stability over time, thanks to their topological nature. Recent theoretical and experimental progress has laid the groundwork for understanding magnetic…
We report transport and thermodynamic properties of single-crystal SrIrO3 as a function of temperature T and applied magnetic field H. We find that SrIrO3 is a non-Fermi-liquid metal near a ferromagnetic instability, as characterized by the…
We investigate the magnetic interactions in Sr3NiPtO6, characterized to be a spin liquid using ab initio calculations. The results reveal a novel metal to insulator transition due to finite exchange interaction strength; the magnetic…
The charge state of an ion provides a simplified electronic picture of the bonding in compounds, and heuristically explains the basic electronic structure of a system. Despite its usefulness, the physical and chemical definition of a charge…
We evaluate the charge and longitudinal spin response functions of a two-dimensional electron gas with $e^2/r$ interactions in an arbitrary state of spin polarization, using a structurally self-consistent approach to treat exchange and…
Spin orbit coupling provides a mechanism to lock the momentum of electron to its spin degree, recent years was revealed to be essential in arousing many novel physical behaviors. SrIrO3 is a typical metallic member of the strong spin orbit…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We explore the spin states in the quantum spin chain compound SrCo$_{2}$V$_{2}$O$_{8}$ up to 14.9 T and down to 50 mK, using single-crystal neutron diffraction. Upon cooling in zero-field, antiferromagnetic (AFM) order of N\'eel type…
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…
We present experimental evidence for small-moment magnetism below the ferromagnetic transition temperature (T_c3 = 183 K) in the quasi-one-dimensional metal BaIrO_3. Further, we identify rearrangement of the local magnetic moment…
The origin of insulating ferromagnetism in epitaxial LaCoO3 films under tensile strain remains elusive despite extensive research efforts have been devoted. Surprisingly, the spin state of its Co ions, the main parameter of its…
The structural properties of LaCoO3 were studied by means of high-resolution neutron powder diffraction in the temperature range 5<T<1000 K. Changes of the Co+3 spin states in this temperature interval are shown to affect not only the unit…
We study magnetic properties of CrO$_2$ within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. We consider the 3-orbital (per Cr site) model, containing only $t_{2g}$ states, the…
We report results of muon spin rotation measurements performed on the ferromagnetic semiconductor EuO, which is one of the best approximations to a localized ferromagnet. We argue that implanted muons are sensitive to the internal field…
Epitaxial strain provides important pathways to control the magnetic and electronic states in transition metal oxides. However, the large strain is usually accompanied by a strong reduction of the oxygen vacancy formation energy, which…