Related papers: Effect of strain and doping on the polar metal pha…
TaSe$_3$ is a metallic layered material whose structure is built from TaSe$_3$ trigonal prismatic chains. In this work we report a first-principles density functional theory study of TaSe$_3$ single-layers and we find that, despite the…
Magnetic skyrmions are nano-sized topological spin textures stabilized by a delicate balance of magnetic energy terms. The chemical substitution of the underlying crystal structure of skyrmion-hosting materials offers a route to manipulate…
The model of NH$_3$CH$_2$COOH$\cdot$H$_2$PO$_3$, modified by taking into account the piezoelectric coupling between the ordering structure elements and the strains $\varepsilon_i$, $\varepsilon_j$, is used for investigation of the effects…
The microscopic coexistence of ferroelectricity and ferromagnetism in solids remains a fundamental challenge in condensed matter physics, with far-reaching implications for multifunctional materials and next-generation electronic devices.…
Aiming at increasing the ferroelectric polarization in AFM-E ortho-\hmo, we investigate the in-plane strain effects on both the magnetic configuration and the polarization by means of density functional theory calculations and model…
Over 50 years ago, Anderson and Blount proposed that ferroelectric-like structural phase transitions may occur in metals, despite the expected screening of the Coulomb interactions that often drive polar transitions. Recently, theoretical…
Suppression of superconductivity in favour of a striped phase, and its coincidence with a structural transition from a low-temperature orthorhombic (LTO) to a low-temperature tetragonal (LTT) phase, is a ubiquitous feature of hole-doped…
The temperature dependences of the dc resistivity and the nonlinear transport properties in pure, Rb-doped, and W-doped blue bronze K$_{0.3}$MoO$_{3}$ single crystals are presented. In comparison with the Rb doping, the W doping has larger…
A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in experiments. Their structural stability and polarization under…
Here, we report a combined experimental-theoretical study showing that collective application of rare earth doping on A-site and epitaxial strain to ferroelectric bismuth titanate does not lead to a very large c-axis polarization as…
We use \textit{ab initio} calculations to systematically study the phase diagram of multiferroic Sr$_{1-x}$Ba$_x$MnO$_3$ ($0 \leq x \leq 1$) as a function of chemical doping, epitaxial strain and external pressure. We find that by replacing…
Phase change materials based on Ge-Sb-Te alloys are widely explored for their potential in both memory devices and thermoelectric applications. In this study, films of Ge2Sb2Te5 (GST) doped with varying concentrations of Pb were prepared…
The proposal of using the field-effect for doping organic crystals has raised enormous interest. To assess the feasibility of such an approach, we investigate the effect of a strong electric field on the electronic structure of C60…
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 domain structure of uniaxial ferroelectric lithium niobate single crystals is investigated using Raman spectroscopy mapping. The influence of doping with magnesium and poling at room temperature is studied by analysing frequency shifts…
A family of titanium oxypnictide materials BaTi2Pn2O (Pn = pnictogen) becomes superconducting when a charge and/or spin density wave is suppressed. With hole doping, isovalent doping and pressure, a whole range of tuning parameters is…
Recently, the Pr-doped Ruddlesden-Popper phase of bilayer nickelate La3Ni2O7 has been reported to exhibit a superconducting transition temperature (Tc) of 82.5 K and superconducting volume fraction of about 57 % at high pressure. However,…
Orbital polarization and electronic correlation are two essential aspects in understanding the normal state and superconducting properties of multiorbital FeAs-based superconductors. In this Letter, we present a systematical study on the…
Applying external strain is an efficient way to manipulate the site preference of dopants in semiconductors, however, the validity of the previous continuum elastic model for the strain influence on the doping forma- tion energy is still…
The recent discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ under ambient-pressure in strained thin films raises the question of how superconductivity can be optimized through strain. In this work, we investigate the…