Related papers: Crystal structures of dodecaborides: complexity in…
We report on detailed structural, electronic and magnetic studies of GdMn$_{1-x}$Cr$_x$O$_3$ for Cr doping levels 0 $\le$ $x$ $\le$ 1. In the solid solutions, the Jahn-Teller distortion associated with Mn$^{3+}$ ions gives rise to major…
The co-existence of band Jahn-Teller (BJT) effect with superconductivity (SC) is studied for correlated systems, with orbitally degenerate bands using a simple model. The Hubbard model for a doubly degenerate orbital with the on-site…
The Hubbard model has been employed successfully to understand many aspects of correlation driven physical properties, in particular, the magnetic order in itenerant electron systems. In some systems such as Heusler alloys, manganites etc.,…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Perovskite oxides are already widely used in industry and have huge potential for novel device applications thanks to the rich physical behaviour displayed in these materials. The key to the functional electronic properties exhibited by…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
Jahn-Teller distortions of transition-metal coordination environments link orbital occupancies to structure. In the solid state, such distortions can be strongly correlated through the propagation of strain and/or through orbital…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
The deuteron ``D'' is the simplest nucleus with the spin S=1, therefore its electromagnetic structure is completely described by three different, the charge $G_C(t)$, magnetic $G_M(t)$ and quadrupole $G_Q(t)$ form factors, where $t=-q^2$ is…
When the spins on the frustrated pyrochlore lattice obey the celebrated 2-$in$-2-$out$ ice rule, they stay in a correlated disordered phase and break the third law of thermodynamics. Similarly, if the atomic ions on the pyrochlore lattice…
In the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains made up of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Ca atoms. We analyzed the magnetic and electronic properties of these oxides on the…
This paper reviews recent experimental and theoretical developments of the dynamic Jahn-Teller effect-driven phenomena in heavy transition metal-based spin-orbit Mott insulators. In cubic $4d/5d$ transition metal compounds, the spin,…
Single crystals of electron-doped SrMnO3 with a cubic perovskite structure have been systematically investigated as the most canonical (orbital-degenerate) double-exchange system, whose ground states have been still theoretically…
Jahn-Teller (JT) electron-phonon coupling effects in the colossal magnetoresistance perovskite compounds $La_{1-x}A_xMnO_3$ are investigated. Electron-electron correlations between two degenerate Mn $e_g$ orbitals are studied in the…
The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
The Jahn-Teller effect is a fascinating and ubiquitous phenomenon in modern quantum physics and chemistry. We propose a class of oxides with melilite structure Ba$_2$TGe$_2$O$_7$ (T=V,Ni) where Jahn-Teller distortions are the main…
Using density-functional theory with the on-site Coulomb correction (the LDA+U method), we perform the structural optimization of BiMnO3 by starting from different experimentally reported structures. We confirm that irrespectively on the…