相关论文: Two step solid state synthesis and Synchrotron X-r…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
Fluorosurfactant-stabilized microdroplets hold significant promise for a wide range of applications, owing to their biological and chemical inertness. However, conventional synthetic routes for fluorosurfactants typically require multiple…
Polycrystalline CuMo$_{1-x}$W$_x$O$_4$ solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L$_3$-edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase…
Magnetic nanoparticles of cobalt ferrite have been synthesized by wet chemical method using stable ferric and cobalt salts with oleic acid as the surfactant. X-ray Diffraction (XRD) and Transmission Electron Microscope (TEM) confirmed the…
Series of metastable Me1-xZnxO solid solutions (Me = Ni2+, Co2+, Fe2+, Mn2+) with the rocksalt (rs) crystal structure have been synthesized from the binary oxides by quenching from 7.7 GPa and 1450-1650 K. Phase composition of the samples,…
Two correlated superconducting phases are identified in layered superconductor BaTi2(Sb1-xBix)2O (x=0.16), with the superconducting transition temperatures of TC = 6 K (the high TC phase) and 3.4 K (the low TC Phase), respectively. The 6 K…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Copper oxide II is a p-type semiconductor that can be used in several applications. Focusing on producing such material using an easy and low-cost technique, we followed an acetate one-pot-like route for producing a polymer precursor…
Atomically thin transitional metal ditellurides like WTe2 and MoTe2 have triggered tremendous research interests because of their intrinsic nontrivial band structure. They are also predicted to be 2D topological insulators and type-II Weyl…
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…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the…
Molybdenum ditelluride (MoTe$_2$) has attracted considerable interest for nanoelectronic, optoelectronic, spintronic, and valleytronic applications because of its modest band gap, high field-effect mobility, large spin-orbit-coupling…
We have investigated the valence, spin, and orbital state of the Co ions in the one-dimensional cobaltate Ca3Co2O6 using x-ray absorption and x-ray magnetic circular dichroism at the Co-L2,3 edges. The Co ions at both the octahedral Co_oct…
A large open-circuit (V$_{oc}$) deficit restricts current kesterite device performance. The primary challenge is to achieve control over the phase composition and purity of the kesterite absorber. This is hampered by the fact that the…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Surface states refer to electronic states emerging as a solid material terminates at a surface, and can be present in many systems. Despite their spatial proximity to material surfaces, surface states have been largely overlooked in…