相关论文: Oxygen Vacancies in Strontium Titanate: a DFT+DMFT…
A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO$_3$, LaTiO$_3$ and LaVO$_3$. We show that DFT+DMFT in conjunction with the standard fully localized-limit (FLL) double-counting predicts…
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Strontium titanate is a wide-gap semiconductor avoiding a ferroelectric instability thanks to quantum fluctuations. This proximity leads to strong screening of static Coulomb interaction and paves the way for the emergence of a very dilute…
Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…
RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness).…
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
A spin-orbital superexchange Hamiltonian in a Mott insulator with $t_{2g}$ orbital degeneracy is investigated. More specifically, we focus on a spin ferromagnetic state of the model and study a collective behavior of orbital angular…
Unusual optoelectronic properties of diamondoids produce some discrepancies between experiments and the outstanding many-body calculation outputs. Therefore, many theoretical efforts are attracted to resolve these inconsistencies. Here…
The first-order metal-insulator transition (MIT) in paramagnetic $V_{2}O_{3}$ is studied within the ab-initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of…
In the present work, we investigate oxygen vacancies (V$_\mathrm{O}$) in Co$_3$O$_4$, both in the bulk phase and under liquid-phase ethylene glycol oxidation, by combining theoretical and experimental techniques. Density functional theory…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…