相关论文: Strain Control of Electronic Phase in Rare Earth N…

Density functional theory is used to investigate the effect of biaxial strain on the structural, electronic and magnetic properties of [111]-oriented NdNiO$_3$, as a representative of the rare-earth perovskites that undergo…

We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO$_3$ that treats charge, spin, orbital, and lattice degrees of freedom on equal footing. All model parameters, including the on-site interactions…

In pursuit of rational control of orbital polarization, we present a combined experimental and theoretical study of single unit cell superlattices of the correlated metal LaNiO$_3$ and the band insulator LaAlO$_3$. Polarized x-ray…

At room temperature, bulk La$_{7/8}$Sr$_{1/8}$MnO$_3$ is in the dynamic Jahn--Teller O$^*$ phase, but undergoes a transition to a static, magnetically ordered Jahn--Teller phase at lower temperatures. Here we study a $6$ unit cells thin…

The effect of uniaxial strain on electronic structure and magnetism in LaMnO$_3$ is studied from a model Hamiltonian that illustrates the competition between the Jahn-Teller, super exchange, and double exchange interactions. We retain in…

Using density functional theory calculations including a Hubbard $U$ term we explore the effect of strain and confinement on the electronic ground state of superlattices containing the band insulator LaAlO$_3$ and the correlated metal…

The complex interplay of charge, spin, orbital, and lattice degrees of freedom governs emergent phases in quantum materials, making strain a powerful control parameter. Recent advances in free-standing layer techniques have enabled extreme…

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…

The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus the Hubbard approach…

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…

We present a systematic study of the electronic structure of strained La$_3$Ni$_2$O$_7$ thin films. We show that biaxial compressive strain mainly elongates the outer apical Ni-O bond while leaving the inner apical Ni-O bond nearly…

Nickelates are known for their metal to insulator transition (MIT) and an unusual magnetic ordering, occurring at T=T_N\'eel. Here, we investigate thin films of SmNiO_3 subjected to different levels of epitaxial strain. We find that the…

By employing first-principles electronic structure calculations we investigate nickelate superlattices [LaNiO$_3$]$_1$/[LaAlO$_3$]$_1$ and [LaNiO$_3$]$_1$/[SrTiO$_3$]$_1$ with (001) orientation under epitaxial tensile strain. Within density…

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…

First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskite LaMnO$_3$. The combination of the two distortions is responsible for stabilizing the strongly…

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…

In transition metal oxides electron-electron interaction and lattice degree of freedom are basic ingredients of emergent phenomena, such as metal-to-insulator transition (MIT) and superconductivity. Perovskite rare-earth nickelates are…

We investigate the structural and electronic conditions conducive to superconductivity in layered nickelates using density functional theory with Hubbard corrections (DFT+$U$). For both the bilayer and 1-3 polymorphs of La$_3$Ni$_2$O$_7$,…

Recent strain-stabilized superconductivity at ambient pressure in La$_3$Ni$_2$O$_{7}$ films opens new avenues for nickelates research, in parallel with its pressure-induced counterpart. Using density functional theory calculations, we…

We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO$_3$. We identify the Q2 Jahn-Teller mode as…