Related papers: Experimental and First principle calculation of Co…
$\mathrm{Ba}\mathrm{Ni}_{2}\mathrm{As}_{2}$, a structural-analogue to the iron-based parent compound $\mathrm{Ba}\mathrm{Fe}_{2}\mathrm{As}_{2}$, offers a unique platform to study the interplay between superconductivity, charge density…
The Y33.33Ni66.67-xAlx system has been investigated in the region 0 <= x <= 33.3. The alloys were synthesized by induction melting. Phase occurrence and structural properties were studied by X-Ray powder Diffraction (XRD). The Al solubility…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
Surface chemistry is important across diverse fields such as corrosion and nanostructure synthesis. Unfortunately, many as-synthesized nanomaterials, including partially dealloyed nanoparticle catalysts for fuel cells, with highly active…
Structural changes in amorphous LixSi during the initial lithiation of single crystal Si to amorphous LixSi were investigated as a function of Li flux and total charge using solid-state 7Li nuclear magnetic resonance (NMR) spectroscopy.…
We study the stability of a Bose condensate of atomic $^7$Li in a (harmonic oscillator) magnetic trap at non-zero temperatures. In analogy to the stability criterion for a neutron star, we conjecture that the gas becomes unstable if the…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
The relative stability of a localized and delocalized electronic state in the same molecule, the N,N' -Dimethylpiperazine cation, is calculated at various levels of theory up to multireference configuration interaction (MRCI+Q). This system…
We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different…
Research progress on single-layer group III monochalcogenides have been increasing rapidly owing to their interesting physics. Herein, we predict the dynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using density functional…
Multicomponent nanoparticles can be synthesized with either homogeneous or phase-segregated architectures depending on the synthesis conditions and elements incorporated. To understand the parameters that determine their structural fate,…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
The tendency for nitrogen deficiency in cubic Cr-Mo-N and Cr-W-N solid solutions is predicted by a comprehensive evaluation of the lattice spacing, mixing thermodynamics, and elastic properties using first-principles calculations and…
Properties of Cu-Ni solid solutions have long been studied in physical and materials sciences. Yet, their many-body properties have not been well understood. Here, we investigate ultrafast luminescence in near infrared region for…
Although SrNi$_2$P$_2$ adopts the common ThCr$_2$Si$_2$ structure for $T\geq 325$ K, being in an uncollapsed tetragonal state, on cooling below 325 K it adopts a one-third collapsed orthorhombic phase where one out of every three P rows…
For understanding the stability of Co-free positive electrode material, LiNi0.5Mn0.5O2 was synthesized with different addition amount of lithium during calcination. The valence states of transition metal in the prepared samples were…