相关论文: Dynamic electronic correlation effects in NbO$_2$ …

Rubidium superoxide, RbO_2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is…

Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…

It is known that covalently bonded materials undergo nonthermal structure transformations upon ultrafast excitation of an electronic system, whereas metals exhibit phonon hardening. Here we study how ionic bonds react to electronic…

Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…

Recently the memristive electrical transport properties in NbO$_2$ have attracted much attention for their promising application to the neuromorphic computation. At the center of debates is whether the metal-to-insulator transition (MIT)…

Electronic correlation is believed to play an important role in exotic phenomena such as insulator-metal transition, colossal magneto resistance and high temperature superconductivity in correlated electron systems. Recently, it has been…

Researchers pursuing advanced photoelectric devices have discovered near room-temperature metal-insulator transitions (MIT) in non-volatile VO2. Despite theoretical investigations suggesting that polaron dynamics mediate the MIT, direct…

We present a study of VO2 in the rutile and monoclinic (M1) phases by means of all-electron full-potential LMTO GW calculation. Full frequency dependence and the off-diagonal matrix elements of the self-energy are taken into account. As a…

In this work, we investigate collective electronic fluctuations and, in particular, the possibility of the charge density wave ordering in an infinite-layer NdNiO$_2$. We perform advanced many-body calculations for the ab-initio…

We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…

The electronic structure of VO$_2$ is studied in the frameworks of local density approximation (LDA) and LDA+$U$ to give a quantitative description of the metal-insulator (MI) transition in this system. It is found that, both structural…

The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…

Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…

We report the simultaneous measurement of the structural and electronic components of the metal-insulator transition of VO$_2$ using electron and photoelectron spectroscopies and microscopies. We show that these evolve over different…

PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…

We present joint theoretical-experimental study of the correlation effects in the electronic structure of (pyH)$_3$[Mn$_4$O$_3$Cl$_7$(OAc)$_3$]$\cdot$2MeCN molecular magnet (Mn$_4$). Describing the many-body effects by cluster dynamical…

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded…

Electronic modes emerge within the band gap at nonzero temperature in strongly correlated insulators such as Mott and Kondo insulators, exhibiting momentum-shifted magnetic dispersion relations from the band edges. As the temperature…

The 1T polymorph of NbSe$_2$, long confined to the monolayer limit, has remained inaccessible in bulk. Here, we report the realization of bulk 1T-NbSe$_2$ via electrochemical Sn intercalation. Transmission electron microscopy directly…

Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…