Related papers: Spin-orbit coupling and Jahn-Teller effect in $T_d…
CoTi$_{2}$O$_{5}$ has the paradox that low temperature static magnetic order is incompatible with the crystal structure owing to a mirror plane that exactly frustrates magnetic interactions. Despite no observable structural distortion with…
Motivated by recent experiments, we present a comprehensive theoretical study of the geometrically frustrated strongly correlated magnetic insulator Mn$_3$O$_4$ spinel oxide based on a microscopic Hamiltonian involving lattice, spin and…
We use the Gutzwiller variational theory to investigate the electronic and the magnetic properties of fcc-Nickel. Our particular focus is on the effects of the spin-orbit coupling. Unlike standard relativistic band-structure theories, we…
Solid-state spin defects are a promising platform for quantum networks. A key requirement is to combine long ground-state spin-coherence times with a coherent optical transition for spin-photon entanglement. Here, we investigate the spin…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
We present a theoretical study of diluted magnetic semiconductors that treats the local sp-d exchange interaction J between the itinerant carriers and the Mn d electrons within a realistic band structure and goes beyond previous mean-field…
We investigate the highly frustrated spin and orbital superexchange interactions in cubic vanadates. The fluctuations of $t_{2g}$ orbitals trigger a {\it novel mechanism of ferromagnetic interactions} between spins S=1 of V$^{3+}$ ions…
Using first-principles total-energy methods, we investigate Jahn-Teller distortions in III-V dilute magnetic semiconductors, GaAs:Mn and GaN:Mn in the cubic zinc blende structure. The results for an isolated Mn impurity on a Ga site show…
Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…
Quantum emitters in diamond are leading optically-accessible solid-state qubits. Among these, Group IV-vacancy defect centers have attracted great interest as coherent and stable optical interfaces to long-lived spin states. Theory…
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…
We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with…
The effects of a spin-orbit interaction on transition-metal ions of (4d)^3- and (5d)^3 -based oxides in which three electrons occupy t_{2g} orbitals are studied. The amplitude of the magnetic moment of d electrons on the 5d and 4d orbitals…
We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…
We report on high-temperature electron spin resonance studies of a detwinned LaMnO$_3$ single crystal across the Jahn-Teller transition at $T_{\rm JT}$ = 750 K. The anisotropy of the linewidth and g-factor reflects the local Jahn-Teller…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…
The Jahn-Teller effect used semi-theoretically to analyse UV-visible spectra of the diamond like-carbon films on Si substrates. By deconvolution of UV-visible absorption spectra of the typical films, different absorption lines found. For…
We argue that the unusual properties of a wide class of materials based on Jahn-Teller 3d and 4d ions with different crystal and electronic structures, from quasi-two-dimensional unconventional superconductors (cuprates, nickelates,…