Related papers: Quasiparticle interference on cubic perovskite oxi…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
We report here an atomic resolution study of the structure and composition of the grain boundaries in polycrystalline Sr0.6K0.4Fe2As2 superconductor. A large fraction of grain boundaries contain amorphous layers larger than the coherence…
We investigated how SrOx segregates on a Nb doped SrTiO3 (100) surface by in air annealing. Using atomic force and photoemission electron microscopes, we can directly visualize the morphology and the electronic phase changes with SrOx…
The synthesis of materials with well-controlled composition and structure improves our understanding of their intrinsic electrical transport properties. Recent developments in atomically controlled growth have been shown to be crucial in…
The effect of oxygen content on the magnetic properties of the layered perovskites has been investigated. The samples, PrBaCo$_{2}$O$_{5+\delta}$ (0.35 $\leq \delta \leq$ 0.80) were prepared by sol-gel method and characterized by X-ray…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…
The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…
The electronic states near a surface or a domain wall in the p-wave superconductor are studied for the order parameter of the form p_x\pm i p_y-wave, which is a unitary odd-parity state with broken time-reversal symmetry. This state has…
A self-consistent model is developed for the surface and bulk states of thin Y_{1-y}Ca_yBa_2Cu_3O_{7-\delta} (YCBCO) films. The dispersions of the chain and plane layers are modelled by tight-binding bands, and the electronic structure is…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…
We have used a scanning tunneling microscope to demonstrate that a single CuO_2 plane can form a stable and atomically ordered layer at the surface of Bi_2Sr_2CaCu_2O_{8+delta}. In contrast to previous studies on high-T_c surfaces, the…
Quantum phases of matter such as superconducting, ferromagnetic and Wigner crystal states are often driven by the two-dimensionality (2D) of correlated systems. Meanwhile, spin-orbit coupling (SOC) is a fundamental element leading to…
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…
Oxides with perovskite-based structures have been known as essential materials for fascinating phenomena such as high-temperature and unconventional superconductivity. Discoveries of these oxide superconductors have driven the science…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17…
Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…