Related papers: Interplay between Ferroelectricity and Metallicity…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
We report the effect of nonmagnetic Ti4+ impurities on the electronic and magnetic properties of Sr3Ru2O7. Small amounts of Ti suppress the characteristic peak in magnetic susceptibility near 16 K and result in a sharp upturn in specific…
Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…
Doping a parent antiferromagnetic Mott insulator in cuprates leads to short-range electronic correlations and eventually to high-Tc superconductivity. However, the nature of charge correlations in the lightly doped cuprates remains unclear.…
We investigated the electrical conductivity, thermal conductivity and thermopower as a function of Nb content (x) in Ba0.7Eu0.3Ti1-xNbxO3 (x = 0.001- 0.10) in the temperature range T = 400-2 K. The substitution of Nb destabilizes the…
Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…
Recent experiments demonstrated robust ferroelectricity in Mg-doped ZnO (ZMO) of the wurtzite structure, hinting at a promising strategy to substantially expand the list of ferroelectrics by doping conventional piezoelectrics. We…
We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-molecular dynamics computational study that a small amount of…
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…
Here we investigate LaAlO_3-SrTiO_3 heterostructure with\delta-doping of the interface by LaMnO_3 at less than one monolayer. This doping strongly inhibits the formation of mobile electron layer at the interface. This results in giant…
Charge dipole moment and spin moment rarely coexist in single-phase bulk materials except in some multiferroics. Despite the progress in the past decade, for most multiferroics their magnetoelectric performance remains poor due to the…
Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of…
When decreasing the size of nanoscale magnetic particles their magnetization becomes vulnerable to thermal fluctuations as approaching the superparamgnetic limit, hindering thus applications relying on a stable magnetization. Here, we show…
The effect of Fe doping in the Mn site on the magnetic, transport and structural properties of polycrystalline La1/2Ca1/2MnO3 was studied. Doping with low Fe concentration (< 10%) strongly affects electrical transport and magnetization.…
Electrical transport of a polar heterointerface between two insulating perovskites, KTaO3 and SrTiO3, is studied. It is formed between a thin KTaO3 film deposited on a top of TiO2- terminated (100) SrTiO3 substrate. The resulting…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
Based on density functional theory (DFT) calculations including an on-site Hubbard $U$ term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures.…
To understand the magnetic properties of Fe$_3$GeTe$_2$, we performed the detailed first-principles study. Contrary to the conventional wisdom, it is unambiguously shown that Fe$_3$GeTe$_2$ is not ferromagnetic but antiferromagnetic…
By means of a model Hamiltonian approach we study the role of volume expansion, Hund's coupling and electron correlation in the standard hybridization mechanism for ferroelectricity in cubic CaMnO$_3$, a prototypical non-$d^0$ perovskite.…