Related papers: Electronic origin of spin-phonon coupling effect i…
We calculate the conductance through strongly correlated T-shaped molecular or quantum dot systems under the influence of phonons. The system is modelled by the extended Anderson-Holstein Hamiltonian. The finite-U mean-field slave boson…
Quantum localization via atomic point defects in semiconductors is of significant fundamental and technological importance. Quantum defects in monolayer transition-metal dichalcogenide semiconductors have been proposed as stable and…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon…
Spin-phonon coupling and its efficacy in inducing multiple topological phase transitions in a frustrated kagome antiferromagnet have been rare in literature. To this end, we study the ramifications of invoking optical phonons in such a…
Antiferromagnetic antiperovskites, of the form Mn$_3B$N ($B$ = Ni, Cu, Zn, Sn, Ir, and Pt), have shown an outstanding behavior in which, giant negative thermal expansion and chiral magnetic structures are intertwined. As such, aiming to…
CuGeO$_3$ has long been studied as a prototypical example of the spin-Peierls transition in a $S = 1/2$ Heisenberg chain. Despite intensive investigation of this quasi-one-dimensional material, systematic measurements and calculations of…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and…
We study the interplay between collective electronic and lattice modes in polar metals in an applied magnetic field aligned with the polar axis. Static spin-orbit coupling leads to the appearance of a particle-hole spin-flip continuum that…
The large variations of T$_c$ across the cuprate families is one of the major unsolved puzzles in condensed matter physics, and is poorly understood. Although there appears to be a great deal of universality in the cuprates, several orders…
It is shown theoretically that the buckling of the CuO$_{2}$ planes in certain cuprate systems can be explained in terms of an electric field across the planes which originates from different valences of atoms above and below the plane.…
The role of the crystal lattice for the electronic properties of cuprates and other high-temperature superconductors remains controversial despite decades of theoretical and experimental efforts. While the paradigm of strong electronic…
Chiral symmetry breaking of phonons plays an essential role in emergent quantum phenomena owing to its strong coupling to spin degree of freedom. However, direct experimental evidence of the chiral phonon-spin coupling is lacking. In this…
A remarkable hardening (~ 30 cm-1) of the normal mode of vibration associated with the symmetric stretching of the oxygen octahedra for the Ba2FeReO6 and Sr2CrReO6 double perovskites is observed below the corresponding magnetic ordering…
We study all of the leading-order contributions to spin relaxation of \textit{conduction} electrons in silicon due to the electron-phonon interaction. Using group theory, $k\cdot p$ perturbation method and rigid-ion model, we derive an…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…