Related papers: On the Nature of the Bonding in Metal-Silane sigma…
The dielectric properties of noncrystalline hafnium silicon oxynitride (HfSiON) films with a variety of atomic compositions were investigated. The films were deposited by reactive sputtering of Hf and Si in an O, N, and Ar mixture ambient.…
The complex metal oxides Mn2ASbO6 (A=In, Sc) with a corundum-related structure A3BO6 have been prepared as polycrystalline powders by a solid state reaction route. The crystal structure and magnetic properties have been investigated using a…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Detailed measurements of the magnetic and transport properties of the two La1-xCaxMnO3 (x = 0.18, x = 0.20) single crystals straddling the compositional metal-insulator transition boundary (0.18 < xc < 0.22) are summarized. The analysis of…
Lattice parameter, bulk modulus, formation energy and magnetism equilibrium structure in all-d transition metals $Ni_2XMn$ (X=Co,Cr,Fe) for Full and Inverse Heusler structure are studied by first-principles calculations. Tetragonal…
The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…
By analyzing the temperature ($T$) and density ($n$) dependence of the measured conductivity ($\sigma$) of 2D electrons in the low density ($\sim10^{11}$cm$^{-2}$) and temperature (0.02 - 10 K) regime of high-mobility (1.0 and 1.5 $\times…
We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning…
In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…
Systematic powder diffraction studies have been carried out to establish the magnetic phase diagram of La_{2-2x}Sr_{1+2x}Mn_2O_7 (LSMO327) in a wide hall concentration range ($0.30 \leq x \leq 0.50$), using the HERMES diffractometer.…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
Hexagonal boron nitride (h-BN) is an important insulating substrate for two-dimensional (2D) heterostructure devices and possesses high dielectric strength comparable to SiO2. Here, we report two clear differences in their physical…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
Measurements of the $^2$H($^{16}$C,$^{16}$C$^{*}$$\rightarrow^4$He+$^{12}$Be or $^6$He+$^{10}$Be)$^2$H inelastic excitation and cluster-decay reactions have been carried out at a beam energy of about 23.5 MeV/u. A specially designed…
Local structural measurements have been performed on hexagonal HoMnO3 in order to ascertain the specific changes in bond distances which accompany magnetic ordering transitions. The transition from paramagnetic to the antiferromagetic…