相关论文: Entropic Stabilization and Retrograde Solubility i…

Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…

Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in nanoparticles are subject to substitutional Fe doping. We show…

Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…

The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…

The mixed ionic-electronic conductor $\beta$-Zn$_4$Sb$_3$ is a cheap and high performing thermoelectric material, but under operating conditions with a temperature gradient and a running current, the material decomposes as Zn readily…

We report on S-doping of ZnSb for S concentrations ranging from 0.02 at% to 2.5 at%. There are no previous reports on S-doping. ZnSb is a thermoelectric material with some advantages for the temperature range 400 K - 600 K. The solid…

Self-assembling novel ordered structures with nanoparticles has recently received much attention. Here we use computer simulations to study a two-dimensional model system characterized by a simple isotropic interaction that could be…

Cubic Pm-3n Nb3Sn0.92 superconductor (Tc ~ 16 K) was found to exhibit tetragonal instabilities at the superconducting state (T = 10 K). These instabilities are manifested through the appearance of reflections which are forbidden in the…

The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted…

Nanoparticles of Ferric Chloride doped ZnS has been synthesized by simple chemical precipitation method and characterized by XRD, SEM, UV-Vis analysis, Differential Thermal Analysis, Thermo Gravimetric Analysis and Differential Scanning…

A comprehensive photoluminescence and mechanoluminescence analysis of ZnS:Mn2+ nano-phosphor with zinc blende structure is presented. The sample containing quantum dot-sized nanocrystallites were synthesized by the chemical precipitation…

A novel and direct method is proposed to assess the doping limits of semiconducting materials. Applied to the case of ZnO, our first-principles calculations demonstrate that p-type ZnO is thermodynamically unstable.

Cubic zinc oxide (rs-ZnO), metastable under normal conditions, was synthesized from the wurtzite modification (w-ZnO) at 7.7 GPa and ~800 K in the form of nanoparticles isolated in the NaCl matrix. The phase transition rs-ZnO \rightarrow…

Computationally guided high-throughput synthesis is used to explore the Zn-V-N phase space, resulting in the synthesis of a novel ternary nitride Zn$_2$VN$_3$. Following a combinatorial PVD screening, we isolate the phase and synthesize…

Entropy effects substantially modify the growth of self-assembled Ge nanostructures on vicinal Si (001) surfaces. As shown by variable temperature scanning tunneling microscopy, this leads to new types of one dimensional nanostructures that…

The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…

We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…

We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…

We study the effect of Zn alloying on the hydrogen desorption properties of Mg(BH$_4$)$_2$ using $\it{ab\ initio}$ simulations. In particular, we investigate formation/reaction enthalpies/entropies for a number of compounds and reactions at…

We report neutron inelastic scattering on single crystal 0.68Pb(Mg1/3Nb2/3O3)-0.32PbTiO3 (PMN-0.32PT), a relaxor ferroelectric material that lies within the compositional range of the morphotropic phase boundary (MPB). Data were obtained…