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Cavity-optomechanical systems realized in single-crystal diamond are poised to benefit from its extraordinary material properties, including low mechanical dissipation and a wide optical transparency window. Diamond is also rich in…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

The properties of Mo_6S_6 nanowires were investigated with ab-initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like Mo_6Se_6 and Mo_6S_(9-x)I_x, and the crystals are…

Present paper reports, the structural, microstructural, electrical, dielectric properties and ion dynamics of a sodium based solid polymer electrolyte films comprising of PEO8-NaPF6+ x wt. % SN. The structural and surface morphology…

NaxCoO2 has emerged as a material of exceptional scientific interest due to the potential for thermoelectric applications, and because the strong interplay between the magnetic and superconducting properties has led to close comparisons…

Structural, magnetization and heat capacity studies were performed on Ce$_2$(Pd$_{1-x}$Ni$_x$)$_2$Sn ($0 \leq x \leq 1$) alloys. The substitution of Pd atoms by isoelectronic Ni leads to a change in the crystallographic structure from…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

We present general guidelines for finding solid-state systems that could serve as coherent electron spin-photon interfaces even at relatively high temperatures, where phonons are abundant but cooling is easier, and show that transition…

Single crystal neutron diffraction study has been performed on new superconductor A2Fe4Se5, where A = Cs, K, (Tl,Rb) and (Tl,K), and the same Fe vacancy ordered crystal structure and the same block checkerboard antiferromagne tic order…

X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…

We use molecular dynamics computer simulations to study the relaxation dynamics of Na2O-2(SiO2) in its molten, highly viscous state. We find that at low temperatures the incoherent intermediate scattering function for Na relaxes about 100…

The Fe_{x}Co_{1-x}S_{2} system is predicted, on the basis of density functional calculations, to be a half metal for a large range of concentrations. Unlike most known half metals, the half metallicity in this system should be very stable…

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…

The crystal structure of the superconductor FeSe0.44Te0.56 was redetermined by high-resolution X-ray single crystal diffraction at 173 K (anti-PbO-type, P4/nmm, a=3.7996(2), c=5.9895(6) A, R1=0.022, wR2=0.041, 173 F^2). Significantly…

We investigated the elastic properties of the iron-based superconductor Ba(Fe1-xCox)2As2 with eight Co concentrations. The elastic constant C66 shows large elastic softening associated with the structural phase transition. The C66 was…

By tuning the physical and chemical pressures of layered perovskite materials we can realize the quantum states of both superconductors and insulators. By reducing the thickness of a layered crystal to a nanometer level, a nanofilm crystal…

The Fe-based superconducting KxFe2-ySe2 (0.6 {\leg} x {\leg} 1, 0.2{\leg} y {\leg} 0.4) compounds, unlike the well-known RFe2As2 (R = Ba, Sr, Ca) superconductors, contain complex structural features and notable physical properties, such as…

Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy…

Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…