相关论文: Finite temperature effects on the structural stabi…

Si hyperdoped with chalcogens (S, Se, Te) is well-known to possess unique properties such as an insulator-to-metal transition and a room-temperature sub-bandgap absorption. These properties are expected to be sensitive to a post-synthesis…

We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…

We present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH10 structure. Most doping elements were found to induce softening of phonon modes,…

The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…

Simultaneous co-existence of room-temperature(T) ferromagnetism and ferroelectricity in Fe doped BaTiO$_3$ (BTO) is intriguing, as such Fe doping into tetragonal BTO, a room-T ferroelectric (FE), results in the stabilization of its…

SrTiO$_{3}$ is an incipient ferroelectric and an exceptionally dilute superconductor with a dome-like dependence on carrier concentration. Stabilization of a polar phase through chemical substitution or strain significantly enhances the…

Investigating finite temperature effects on quantum phases is key to their experimental realization. Finite temperature, and the interplay between quantum and thermal fluctuations can undermine properties and/or key features of quantum…

We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…

The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…

It has been observed that impurity doping and/or ion-beam-induced damage in high $T_{c}$ superconductors cause a metal-insulator transition and thereby suppress the critical temperature. Based on our recent theory of the weak localization…

It is experimentally shown, that doping an organic molecular crystal reduces diffusion rate of impurity. Also reduces its influence on a modification of temperature. Examinations are lead on a crystal paradibromobenzene doping by…

By using the self-consistent Hartree-Fock-Bogoliubov-Popov theory, we present a detailed study of the mean-field stability of spherically trapped Bose-Fermi mixtures at finite temperature. We find that, by increasing the temperature, the…

We investigate the doping effects of magnetic and nonmagnetic impurities injected to the honeycomb iridate sample of Na2IrO3 . Both the doping result in changing the ordering temperature as well as the Curie-Weiss temperature of the parent…

The properties of a phase at finite interactions can be significantly influenced by the underlying dispersion of the non-interacting Hamiltonian. We demonstrate this by studying the repulsive Hubbard model on the $2$D Lieb lattice, which…

We study the effect of disorder induced by doping on the transition temperature in high $T_c$ cuprates. Since the impurity lies between the CuO$_2$ planes, the momentum transfer is restricted by small angle with a range of order of $1/(d…

Aluminosilicate (Al-Si-O) thin films containing up to 31 at. % Al and 23 at. % Si were prepared by reactive RF magnetron co-sputtering. Mechanical and structural properties were measured by indentation and specular reflectance infrared…

This study systematically investigates the effects of Ge, Ga, and Al doping on the mechanical and electronic properties of cubic Cr$_3$Si using first-principles density functional theory (DFT). Doping increases lattice constants from 4.50…

The X-ray diffraction, Raman and infrared spectroscopies and magnetic measurements were used to explore the correlated changes of the structure, lattice dynamics and magnetic properties of the LuFeO3 nanoparticles, which appear in…

In quantum materials, degeneracies and frustrated interactions can have a profound impact on the emergence of long-range order, often driving strong fluctuations that suppress functionally relevant electronic or magnetic phases. Engineering…

The stability of Bose-Fermi gases trapped in an isotropic potentials at ultracold temperature is strongly influenced by the interaction between the fermions and the bosons. At zero temperature, the stability criterion is given in this paper…