相关论文: Stability and diffusion of oxygen vacancies in LaN…

We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…

Heteroepitaxy offers a new type of control mechanism for the crystal structure, the electronic correlations, and thus the functional properties of transition-metal oxides. Here, we combine electrical transport measurements, high-resolution…

Detailed structural measurements were conducted on a new perovskite, ScMnO3, and on orthorhombic LuMnO3. Complementary density functional theory (DFT) calculations were carried out, and predict that ScMnO3 possesses E-phase magnetic order…

The strong structure-property coupling in rare-earth nickelates has spurred the realization of new quantum phases in rapid succession. Recently, topotactic transformations have provided a new platform for the controlled creation of oxygen…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…

Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and…

Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…

Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…

Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random search technique, to identify the stable interstitial sites…

I study the structural and magnetic instabilities in LaNiO$_3$ using density functional theory calculations. From the non-spin-polarized structural relaxations, I find that several structures with different Glazer tilts lie close in energy.…

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…

Electronic structure of one of the nickelates (LaNiO$_{2}$) and one of the cuprates (CaCuO$_{2}$) is studied with three self consistent GW-based methods: scGW, sc(GW+Vertex), and quasiparticle self-consistent GW. Low energy features…

Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…

Motivated by recent experimental results, we study the effect of size reduction on half-doped manganite, La$_{0.5}$Ca$_{0.5}$MnO$_3$, using the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). We find…

Ferroics based on transition-metal (TM) substituted SrTiO$_{3}$ have called much attention as magnetism and/or ferroelectricity can be tuned by using cations substitution and defects, strain and/or oxygen deficiency. C. A. Ross et al.…

The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…

This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…

We study the electronic structure, magnetic state, and phase stability of paramagnetic BiNiO$_3$ near a pressure-induced Mott insulator-to-metal transition (MIT) by employing a combination of density functional and dynamical mean-field…

Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…