Related papers: Strain controlled oxygen vacancy formation and ord…
Epitaxial strain provides important pathways to control the magnetic and electronic states in transition metal oxides. However, the large strain is usually accompanied by a strong reduction of the oxygen vacancy formation energy, which…
This work presents a first principles study of the (001) surface energetics of nine oxide perovskites, with a focus on the role of surface vacancies in determining termination stability. Additionally, investigation into the behaviour of…
Strain engineering is a powerful mean for tuning the various functionalities of ABO3 perovskite oxide thin films. Rare-earth orthoferrite RFeO3 materials such as NdFeO3 (NFO) are of prime interest because of their intriguing magnetic…
Raman spectra of LCMO films grown on LAO (001), STO (001), and MgO (001) substrates were studied at different temperatures. The effect of temperature, doping level and strain on Raman spectra are discussed in detail. With decreasing…
The mixed-valent spinel LiV$_{2}$O$_{4}$ is known as the first oxide heavy-fermion system. There is a general consensus that a subtle interplay of charge, spin, and orbital degrees of freedom of correlated electrons plays a crucial role in…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
Three different film systems have been systematically investigated to understand the effects of strain and substrate constraint on the phase transitions of perovskite films. In SrTiO$_3$ films, the phase transition temperature T$_C$ was…
The double perovskite La2NiMnO6 (LNMO) exhibits complex magnetism due to the competition of magnetic interactions that are strongly affected by structural and magnetic inhomogeneities. In this work, we study the effect of oxygen annealing…
The perovskite oxynitride LaTiO\textsubscript{2}N is a promising material for photocatalytic water splitting under visible light. One of the obstacles towards higher efficiencies of this and similar materials stems from charge-carrier…
By means of first-principles electronic structure calculations, we hereby investigate the structural transitions induced by epitaxial strain in (111)-oriented (LaMnO$_3$)$_{2n}|$(SrMnO$_3$)$_n$ superlattices, with $n=2,4,6$. All…
Using first-principles calculations based on the density functional theory, we show a strong strain dependence of magnetic order in (LaMnO$_{3}$)$_n$/(SrMnO$_{3}$)$_{2n}$ (001) superlattices with $n=1,2$. The epitaxial strain lifts the…
B-site ordered thin films of double perovskite Sr$_2$CoIrO$_6$ were epitaxially grown by a metal-organic aerosol deposition technique on various substrates, actuating different strain states. X-ray diffraction, transmission electron…
Our first-principles results show that geometric frustration can be induced in thin films of multiferroic BiFeO3. We find that competing magnetic interactions occur in the so-called super-tetragonal phase of this material, which can be…
With pulsed laser deposition we have grown c-axis oriented thin films of the nominal composition LaMnO$_{3}$ (LMO) on LSAT(001) substrates. We find that, depending on the oxygen background pressure during growth, the LMO films contain…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
Thermochemical energy storage (TCES) in oxide perovskites relies on reversible oxygen vacancy formation, and computational high-throughput screening of candidate materials has predominantly used the single oxygen vacancy formation energy…
Different dopants with their specific dopant concentration can be utilized to produce ferroelectric HfO$_2$ thin films. In this work it is explored for the example of Sr in a comprehensive first-principles study. Density functional…
The effects of uniaxial strain on the structural, orbital, optical, and magnetic properties of LaMnO_3 are calculated using a general elastic energy expression, along with a tight-binding parameterization of the band theory. Tensile…
Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO$_3$ employing ab-initio dynamical mean-field theory, and put…
Layered perovskite La2CuO4+delta(LCO) thin films were epitaxially grown on SrTiO3 (STO) and LaSrAlO4 (LSAO) substrates by atomic-layer-by-layer molecular beam epitaxy. The lattice de-fects and residual strain in these films were…