Related papers: Structural determination and electronic properties…
By performing spatially resolved Raman and photoluminescence spectroscopy with varying excitation wavelength, density, and data acquisition parameters, we have achieved a unified understanding towards the spectroscopy signatures of the…
Recently, the perovskite BiCoO$_3$ has been shown experimentally to be isostructural with PbTiO$_3$, while simultaneously the $d^6$ Co$^{3+}$ ion has a high spin ground state with $C$-type antiferromagnetic ordering. Using hybrid density…
Halide perovskite has attracted intense research interest owing to its multifaceted and versatile applications in optoelectronics. This intrigue is further fueled by their propensity to undergo intricate structural modifications under…
5d iridates have shown vast emergent phenomena due to a strong interplay among its lattice, charge and spin degrees of freedom, because of which the potential in spintronic application of the thin-film form is highly leveraged. Here we have…
A major impediment towards realizing technologies based on the emerging principles of antiferromagnetic spintronics is the shortage of suitable materials. In this paper, we propose a design of polar|nonpolar heterostructures of perovskite…
We have investigated the temperature-dependent Raman-active phonons and the magnetic properties of Gd(Co1/2Mn1/2)O3 perovskite ceramics in the temperature range from 40 K to 300 K. The samples crystallized in an orthorhombic distorted…
We use solid-state methods to synthesize single crystals of perovskite-phase cesium lead iodide (${\gamma}$-CsPbI3) that are kinetically stable at room temperature. Single crystal X-ray diffraction characterization shows that the compound…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
Two-dimensional (2D) hybrid organic--inorganic perovskites (HOIPs) are promising candidates for next-generation optoelectronic and spintronic applications. This work systematically investigates the relationship between structural…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
The electronic, magnetic and optical properties of the double perovskite Sr$_2$CoIrO$_6$ (SCIO) under biaxial strain are explored in the framework of density functional theory (DFT) including a Hubbard $U$ term and spin-orbit coupling (SOC)…
Two-dimensional (2D) halide perovskites offer a unique platform to investigate the ground-state of materials possessing significant anharmonicity. In contrast to three-dimensional perovskites, their 2D counterparts offer substantially fewer…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO$_3$ from first principles. We find that the TiO$_6$ octahedral rotations emerge in 2D SrTiO$_3$ with a rotation angle…
Transition-metal perovskite oxides exhibit moderately correlated metallic phases, several of which exhibit a $T^2$ resistivity scaling up to temperatures far exceeding the regime where Fermi-liquid electron-electron scattering is expected…
Multifunctional properties in quantum systems require the interaction between different degrees of freedom. As such, spin-phonon coupling emerges as an ideal mechanism to tune multiferroicity, magnetism, and magnetoelectric response. In…
Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…
The evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca,Sr,Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory and Monte Carlo…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…