相关论文: d0 Perovskite-Semiconductor Electronic Structure

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the…

The electronic structure of the three-particle donor bound exciton (D$^0$X) in silicon is computed using a large-scale atomic orbital tight-binding method within the Hartree approximation. The calculations yield a transition energy close to…

We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…

By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…

The $4d$ and $5d$ transition metal oxides have become important members of the emerging quantum materials family due to competition between onsite Coulomb repulsion ($U$) and spin-orbit coupling (SOC). Specifically, the systems with $d^5$…

Perovskite structure is one of the five symmetry families suitable for exhibiting topological insulator phase. However, none of the halides and oxides stabilizing in this structure exhibit the same. Through density functional calculations…

This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…

In attempt to explore half-metallic properties of the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g-states of these compounds. All parameters of such…

We present an investigation of the thermoelectric properties of cubic perovskite SrTiO3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time…

A possible mechanism for the removal of the orbital degeneracy in RTiO3 (where R=La, Y, ...) is considered. The calculation is based on the Kugel-Khomskii Hamiltonian for electrons residing in the t2g orbitals of the Ti ions, and uses a…

We derive an effective Hamiltonian which describes the dynamics of electrons in the conduction band of transition metal dichalcogenides (TMDC) in the presence of perpendicular electric and magnetic fields. We discuss in detail both the…

Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…

FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…

A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…

Using the first-principles density functional approach, we investigate a material Pr$_2$MgIrO$_6$ (PMIO) of double perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator…

Doped ZnO is a promising material for spintronics applications. For such applications, it is important to understand the spin dynamics and particularly the spin coherence of this II-VI semiconductor. The spin lifetime $\tau_{s}$ has been…

Using as a model the Hubbard Hamiltonian we determine various basic properties of electron-doped cuprate superconductors like ${Nd}_{2-x}{Ce}_{x}{CuO}_{4}$ and ${Pr}_{2-x}{Ce}_{x}{CuO}_{4}$ for a spin-fluctuation-induced pairing mechanism.…

We derive a spin-dependent Hamiltonian that captures the symmetry of the zone edge states in silicon. We present analytical expressions of the spin-dependent states and of spin relaxation due to electron-phonon interactions in the…

While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…

The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…