Related papers: Effect of strain and doping on the polar metal pha…
Our first-principles computations show that the ground state of PbTiO$_3$ under hydrostatic pressure transforms discontinuously from $P4mm$ to $R3c$ at 9 GPa. Spontaneous polarization decreases with increasing pressure so that the $R3c$…
The distorted phases of monolayer 1T-MoS$_2$ have distinct electronic properties, with potential applications in optoelectronics, catalysis, and batteries. We theoretically investigate the use of Ni-doping to generate distorted 1T phases,…
We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO$_3$ (SMO) thin films using density functional theory (DFT) calculations. This is motivated by indications that ferroelectricity in complex oxides…
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…
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…
Transition metal oxide perovskites are an ideal platform for exploring the interplay between spin, orbital, charge and lattice degrees of freedom. Among them, \ce{LaVO3} has been extensively studied in heterostructures and superlattices,…
We investigate the variation of the spontaneous ferroelectric polarization with epitaxial strain for BaTiO$_3$, PbTiO$_3$, LiNbO$_3$, and BiFeO$_3$ using first principles calculations. We find that while the strain dependence of the…
We study the effect of oxygen-doping on the critical temperature, Tc, the vortex matter phase diagram and the nature of the coupling mechanism between the Cu-O layers in the three-layer Bi2Sr2Ca2Cu3O10+delta (Bi-2223) compound. Contrary to…
The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory…
Effect of Ti doping on the electrical transport and magnetic properties of layered Na0.8Co1-xTixO2 compounds has been investigated. The lattice parameters a and c increase with x. A minor amount of Ti doping results in a metal-insulator…
Dielectric permittivity and infrared reflectivity spectra of Li doped KNbO3 single crystals have been studied for the first time for K1-xLixNbO3 (KLN) with x = 0.015, 0.02, 0.065. It was found that like in KTaO3, Li admixture results in…
We have observed two spin density wave (SDW) phases in hole doped metallic V_{2-y}O_3, one evolves from the other as a function of doping, pressure or temperature. They differ in their response to an external magnetic field, which can also…
Bestowing CMOS-compatible binary oxides with additional functionalities is a powerful strategy toward the realization of oxide electronics. Ideal candidates are thin films which display a strong sensitivity to strain, chemical doping or…
Recently, lattice dynamics of the highly strained europium monoxide, as a promising candidate for strong ferroelectric-ferromagnet material, applied in the next-generation storage devices, attracted huge attention in the solid-state…
RuO$_2$, one of the most widely studied transition metal oxides, was recently predicted to host a novel form of collinear magnetic order referred to as altermagnetism. In this study we combine experiment (reflectance, transmittance,…
Rutile ($R$) phase VO$_2$ is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic phase below T$_{MIT} \sim…
Application of a significantly large bias voltage to small Bi2Sr2CaCu2O8+x mesa structures leads to persistent doping of the mesas. Here we employ this effect for analysis of the doping dependence of the electronic spectra of Bi-2212 single…
The polarization of a material and its response to applied electric and magnetic fields are key solid-state properties with a long history in insulators, although a satisfactory theory required new concepts such as Berry-phase gauge fields.…
Two recent experiments from Cornell and Columbia have reported insulator-to-metal transitions in two-dimensional (2D) moir\'e transition metal dichalcogenides (mTMD) induced by doping around half-filling, where the system is a Mott…
The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO$_{3}$ (STO) are calculated using density functional theory and many-body perturbation theory. Anisotropic strains are shown to reduce the gap by…