相关论文: Super-Exchange Theory for Polyvalent Anion Magnets
Applying linear response and the magnetic force theorem in correlated density functional theory, the inter-sublattice exchange constants of antiferromagnetic Eu are calculated and found to vanish near the pressure of P$_c$=82 GPa, just…
The first-principles electronic structure calculations made substantial contribution to study of high $T_c$ iron-pnictide superconductors. By the calculations, LaFeAsO was first predicted to be an antiferromagnetic semimetal, and the novel…
We investigate theoretically magnon-mediated superconductivity in a heterostructure consisting of a normal metal and a two-sublattice antiferromagnetic insulator. The attractive electron-electron pairing interaction is caused by an…
Recent research has revealed that the Cr family perovskite ReCrO$_3$ exhibits intriguing magnetic coupling interactions within Cr pairs, which may not follow the Goodenough-Kanamori (GK) rules due to the t-e hybridization between…
Starting from the multiorbital Hubbard model for the t2g-bands of RTiO3 (R= Y, Gd, Sm, and La), where all parameters have been derived from the first-principles calculations, we construct an effective superexchange (SE) spin model, by…
We present temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known…
The nature of the quantum valence transition is studied in the one-dimensional periodic Anderson model with Coulomb repulsion between f and conduction electrons by the density-matrix renormalization group method. It is found that the…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
The recent discovery of superconductivity with $T_c \approx 80$~K in bilayer nickelate La$_3$Ni$_2$O$_7$ provides a new setting in which to test the organizing principles of unconventional high-temperature superconductivity. We show that…
We study the transport properties of nanoscale superconducting (S) devices in which two superconducting electrodes are bridged by two parallel ferromagnetic (F) wires, forming an SFFS junction with a separation between the two wires less…
A model of chemical bonding between ions in manganites involving covalent one-electron $\sigma$ bonding is suggested. The covalent one-electron $\sigma$ bonding gives rise to a strongly correlated state of electrons resulting from the…
Unconventional superconductors such as the high-transition temperature cuprates, heavy-fermion systems and iron arsenide-based compounds exhibit antiferromagnetic fluctuations that are dominated by a resonance, a collective spin-one…
Electron-phonon interaction plays an important role in metals and can lead to superconductivity and other instabilities. Previous theoretical studies on superconductivity are largely based on the Migdal-Eliashberg theory, which neglects all…
Pairing in the Weyl semi - metal appearing on the surface of topological insulator is considered. It is shown that due to an "ultra-relativistic" dispersion relation there is a quantum critical point governing the zero temperature…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
We examine the effects of strain and cation substitution on the superconducting phase of polar semiconductors near a ferroelectric quantum phase transition with a model that combines a strong coupling theory of superconductors with a…
High-temperature superconductivity emerges in a host of different quantum materials, often in a region of the phase diagram where the electronic kinetic energy is comparable in magnitude with the electron-electron Coulomb repulsion.…
Iron, cobalt and nickel are archetypal ferromagnetic metals. In bulk, electronic conduction in these materials takes place mainly through the $s$ and $p$ electrons, whereas the magnetic moments are mostly in the narrow $d$-electron bands,…
We derive a realistic spin-orbital model at finite Hund's exchange for alkali hyperoxides. We find that, due to the geometric frustration of the oxygen lattice, spin and orbital waves destabilize both spin and p-orbital order in almost all…