Related papers: Dynamical structural instability and its implicati…
A defining signature of strongly correlated electronic systems is the existence of competing phases with similar ground state energies, resulting in a rich phase diagram. While in the recently discovered nickelate superconductors, a high…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
The recent discovery of superconductivity in doped infinite-layer nickelates has stimulated intensive interest, especially for similarities and differences compared to that in cuprate superconductors. In contrast to cuprates, although…
Infinite layer nickelates have garnered significant attention due to their potential for high-temperature superconductivity. Despite extensive research, the interplay between oxygen stoichiometry and electronic properties in infinite layer…
The ambient- and high-pressure behavior of the ferrimagnet Ni4Nb2O9 (orthorhombically distorted honeycomb structure), is investigated using NMR, Raman spectroscopy, and synchrotron XRD. Ambient-pressure NMR measurements reveal, despite its…
Motivated by the recent observation of superconductivity in strontium doped NdNiO$_2$, we study the superconducting instabilities in this system from various vantage points. Starting with first-principles calculations, we construct two…
Doped antiferromagnets host a vast array of physical properties and learning how to control them is one of the biggest challenges of condensed matter physics. La$_{1.7}$Sr$_{0.3}$NiO$_4$ (LSNO) is a classic example of such a material. At…
Topotactic reduction utilizing metal hydrides as reagents emerges as an effective approach to achieve exceptionally low oxidization states of metal ions and unconventional coordination networks. This method opens avenues to the development…
The recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ at a critical temperature above 80~K points to a non-conventional pairing mechanism in nickelates as in cuprates, possibly due to electronic correlations. We have calculated…
This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
The Ni ion in LaNiO$_2$ has the same formal ionic configuration $3d^9$ as does Cu in isostructural CaCuO$_2$, but it is reported to be nonmagnetic and probably metallic whereas CaCuO$_2$ is a magnetic insulator. From ab initio calculations…
Motivated by recent reports of pressure-induced superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$, we present a comprehensive investigation into the structural, electronic, magnetic, and phonon properties of this compound across a…
The recent discovery of superconductivity in bilayer La$_3$Ni$_2$O$_7$ (327-LNO) under pressure stimulated much interest in layered nickelates. However, superconductivity was not found in another bilayer nickelate system, La$_3$Ni$_2$O$_6$…
Lattice degrees of freedom (DoF) play a central role in correlated electron systems, strongly influencing the dynamics of the underlying charge carriers and spin excitations. In nickelates, understanding the role of lattice is essential to…
Motivated by recent core-level x-ray photoemission spectroscopy (XPS), x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) experiments for the newly-discovered superconducting infinite-layer nickelate, we…
Atomic $4f$ states have been found to be essential players in the physical behavior of lanthanide compounds, at the Fermi level $E_F$ as in the proposed topological Kondo insulator SmB$_6$, or further away as in the magnetic superconductor…
The electronic structure of La2NiO4+d, where additional oxygen interstitials are forming stripes along (1,1,0), are presented. Spin-polarized calculations show that ferromagnetism on Ni sites is reduced near the stripes and enhanced far…