相关论文: Entropic Stabilization and Retrograde Solubility i…
Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…
The monograph summarizes the studies of the temperature limits for the existence of a supercooled liquid phase of the components of nanodisperse structures. Original in situ methods for studying supercooling during crystallization in…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
Monodispersed strontium titanate nanoparticles were prepared and studied in detail. It is found that ~10 nm as-prepared stoichiometric nanoparticles are in a polar structural state (with possibly ferroelectric properties) over a broad…
The PbFe0.5Nb0.5O3 (PFN), a well-known A(B'1/2B"1/2)O3 type multiferroic was successfully synthesized in single phase by a single step solid state reaction method. The single phase PFN was characterized through XRD, microstructure through…
Stability of homogeneous precession of spin due to parametric excitation of spin waves is considered as the explanation of the "catastrophic relaxation", that is observed in the superfluid 3He-B. It is shown, that at sufficiently low…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…
We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…
Nanoscale ferroelectric topologies such as vortices, anti-vortices, bubble patterns etc. are stabilized in thin films by a delicate balance of both mechanical and electrical boundary conditions. A systematic understanding of the phase…
At ambient pressure, bulk 2H-NbS$_2$ displays no charge density wave instability at odds with the isostructural and isoelectronic compounds 2H-NbSe$_2$, 2H-TaS$_2$ and 2H-TaSe$_2$, and in disagreement with harmonic calculations.…
The unique three-phase coexistence of metastable B2-FeNi with stable L10-FeNi and L12-FeNi3 is discovered near edge dislocations in body-centered cubic Fe-Ni alloys using atomistic simulations. Stable nanoscale precipitate arrays, formed…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
We report $^{121,123}$Sb NQR studies on single crystals of the narrow gap semiconductor Ce3Au3Sb4. The temperature dependence of the nuclear quadrupole frequency ($\nu_Q$), as well as the magnetic susceptibility, is well explained by…
Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression of the…
Ferroelectrics are characterized by domain structures as are other ferroics. At the nanoscale though, ferroelectrics may exhibit non-trivial or exotic polarization configurations under proper electrostatic and elastic conditions. These…
Dislocation motion--the atomic-scale mechanism of crystal plasticity--governs the strength and ductility of materials. In functional materials, external stimuli beyond mechanical stress can also affect dislocation glide. In the wide band…
By a refinement of the technique used by Johnson and Zumbrun to show stability under localized perturbations, we show that spectral stability implies nonlinear modulational stability of periodic traveling-wave solutions of reaction…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe$_2$, a triangular $3\times3$ structural modulation is coupled to a charge modulation. Recent experiments reported evidence for a…