相关论文: Manipulating Multiple Order Parameters via Oxygen …

Oxygen vacancies (VOs) effects on magnetic ordering in Eu0.5Ba0.5TiO3-{\delta} (EBTO3-{\delta}) thin films have been investigated using a combination of experimental measurements and first-principles density-functional calculations. Two…

We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic…

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…

Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…

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.…

We perform an electronic structure study for cerium oxide homogeneously-doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential ab-initio methods, we explore the…

Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V4+ species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic…

Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties of oxide materials. Here, we studied from first-principles the electronic and magnetic properties of oxygen vacancies in the double perovskite…

The stoichiometric antiferromagnetic insulator EuTiO$_3$ is proximate to a ferroelectric phase. Whereas cation substitution has been used as a tuning parameter to introduce charge carriers and manipulate the magnetism, the effects of…

We measured the complex Young's modulus of BaTiO3-d, BaxSr1-xTi3-d (BST) and Ba0.85Ca0.15Zr0.1Ti0.9O3-d (BCTZ) during heating and cooling runs at various O deficiencies and aging times. The elastic energy loss has peaks due to the jumps of…

The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In$_2$O$_3$ have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In$_2$O$_3$ system…

Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…

Enhanced conductivity at ferroelectric domain walls in BiFeO$_3$ has been widely observed, yet the microscopic origins of this effect, including electronic contributions from domain-wall defects, are incompletely understood at the atomistic…

We propose a model with few parameters, for vacancy-induced ferromagnetism based on a correlated model for anions (oxygen orbitals) with random potentials that represent cation vacancies. There is a range of potential strength for which…

Understanding the role of defects in oxide heterostructures is crucial for future materials control and functionalization. We hence study the impact of oxygen vacancies (OVs) at variable concentrations on orbital- and spin exchange in the…

We use density functional theory to calculate the structure, band-gap and magnetic properties of oxygen-deficient SrTi$_{1-x-y}$Fe$_x$Co$_y$O$_{3-\delta}$ with x = y = 0.125 and ${\delta}$ = (0,0.125,0.25). The valence and the high or low…

Multiferroics in which giant ferroelectric polarization and magnetism coexist are of tremendous potential for engineering disruptive applications in information storage and energy conversion. Yet the functional properties of multiferroics…

Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…

Oxygen vacancies in two-dimensional metal-oxide structures garner much attention due to unique conductive, magnetic and even superconductive functionalities they induce. Ferroelectric domain walls have been a prominent recent example…

The consideration of oxygen vacancies influence on the relaxors with perovskite structure was considered in the framework of Landau-Ginzburg-Devonshire phenomenological theory. The theory applicability for relaxors is based on the existence…