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A first-principles-based scheme is developed to simulate properties of (001) PbO-terminated Pb(Zr$_{1-x}$Ti$_{x}$)O$_3$ thin films that are under stress-free and open-circuit boundary conditions. Their low-temperature spontaneous…
The crystal structure of BiFeO3/BaxSr1-xTiO3 (BFO/BST) heterostructures with x = 0.2, 0.6 and 0.8, grown on single-crystal MgO (001) substrate was investigated by x-ray diffraction and Raman spectroscopy in order to determine the influence…
Using Landau-Ginzburg-Devonshire theory and phase field modeling, we explore the complex interplay between the long-range structural order parameter (oxygen octahedron rotations) and polarization in EuxSr1-xTiO3 thin epitaxial films. In…
We study the finite-temperature transition in a model XY antiferromagnet on a pyrochlore lattice, which describes the pyrochlore material Er2Ti2O7. The ordered magnetic structure selected by thermal fluctuations is six-fold degenerate.…
Interlayer coupling plays a critical role in van der Waals materials by governing lattice stability and emergent quantum phases, yet its impact on few-layer hexagonal CoTe$_2$ remains unclear. Here, using first-principles calculations, we…
A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…
Here we demonstrate the controlled growth of Bi(110) and Bi(111) films on an (insulating) $\alpha$-Al$_2$O$_3$(0001) substrate by surface X-ray diffraction and X-ray reflectivity using synchrotron radiation. At temperatures as low as 40 K,…
Recently, there have been intense efforts in searching for new topological insulator (TI) materials. Based on first-principles calculations, we find that all the ultrathin Bi (111) films are characterized by a nontrivial Z2 number…
The Ho2Ti2O7, Er2Ti2O7 and Yb2Ti2O7 pyrochlores were studied by synchrotron X-ray diffraction to determine whether the (002) peak, forbidden in the pyrochlore space group Fd-3m but observed in single crystal neutron scattering measurements,…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
Epitaxial thin-film growth is a versatile and powerful technique for achieving a precise control of composition, stabilizing non-equilibrium phases, tailoring growth orientation, as well as forming heterointerfaces of various quantum…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
Thin films are a prerequisite for application of the emergent exotic ground states in iridates that result from the interplay of strong spin-orbit coupling and electronic correlations. We report on pulsed laser deposition of…
Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the…
SrTiO$_3$ thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural…
Over the past two decades, the magnetic ground states of all rare earth titanate pyrochlores have been extensively studied, with the exception of Sm$_2$Ti$_2$O$_7$. This is, in large part, due to the very high absorption cross-section of…
Some frustrated pyrochlore antiferromagnets, such as Y2Mo2O7, show a spin-freezing transition and magnetic irreversibilities below a temperature Tf similar to what is observed nonlinear magnetization measurements on Y2Mo2O7 that provide…
Solid solution BiFe1-xCoxO3 shows anti-ferromagnetic order and pyroelectric order, simultaneously. It has been known that BiFe1-xCoxO3 exhibits a structural phase transition between monoclinic and tetragonal phases as x increases. This…
Epitaxial orthorhombic Hf0.5Zr0.5O2 (HZO) films on La0.67Sr0.33MnO3 (LSMO) electrodes show robust ferroelectricity, with high polarization, endurance and retention. However, no similar results have been achieved using other perovskite…
Pulsed laser deposition has been used to deposit Y1Ba2Cu3O7 layer on CeO2 buffer layers on (1102) sapphire. Both layers are epitaxial with the (110) direction of the CeO2 layer aligned with the <2021> direction of the sapphire substrate.…