Related papers: Evolution of the Surface Structures on SrTiO$_3$(1…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
We provide insights into the influence of surface termination on the oxygen vacancy incorporation for the perovskite model material SrTiO3 during annealing in reducing gas environments. We present a novel approach to control to tailor the…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics to catalysts. Here, we are motivated by recent experimental…
Full pattern Le-Bail refinement using x-ray powder diffraction profiles of Sr1-xCaxTiO3 for x=0.02, 0.04 in the temperature range 12 to 300 K reveals anomalies in the unit cell parameters at 170, 225 K due to an antiferrodistortive (cubic…
Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects of surfaces on ferroelectric BaTiO$_3$. The (111) slab is found to be much less stable than the…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
The phase diagram of the monoaxial chiral helimagnet as a function of temperature (T ) and magnetic field with components perpendicular (H x ) and parallel (H z ) to the chiral axis is theoretically studied via the variational mean field…
Electrostatic fields tune the ground state of interfaces between complex oxide materials. Electronic properties, such as conductivity and superconductivity, can be tuned and then used to create and control circuit elements and gate-defined…
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet (UV) activity of TiO2 and SrTiO3 in the 1970s, researchers…
We have used ion-irradiation to damage the (001) surfaces of SmB_6 single crystals to varying depths, and have measured the resistivity as a function of temperature for each depth of damage. We observe a reduction in the residual…
Layered ruthenates are a unique class of systems which manifests a variety of electronic and magnetic features emerged from competing energy scales. At the heart of such features lies the multi-orbital physics, especially, the…
The past decade's discovery of topological excitations in nanoscale ferroelectrics has turned the prevailing view that the polar ground state in these materials is uniform. However, the systematic understanding of the topological polar…
The crystallographic orientation of SrIrO3 surfaces is decisive for the occurrence of topological surface states. We show from DFT computations that (001) and (110) free surfaces have comparable energies, and, correspondingly, we…
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
The electronic structure of Si(110)"16 x 2" double-domain, single-domain and 1 x 1 surfaces have been investigated using spin- and angle-resolved photoemission at sample temperatures of 77 K and 300 K. Angle-resolved photoemission was…
With recent trends on miniaturizing oxide-based devices, the need for atomic-scale control of surface/interface structures by pulsed laser deposition (PLD) has increased. In particular, realizing uniform atomic termination at the…
An important issue in the tomographic reconstruction of the solar poles is the relatively rapid evolution of the polar plumes. We demonstrate that it is possible to take into account this temporal evolution in the reconstruction. The…