相关论文: Superionicity and Polymorphism in Calcium Fluoride…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
Nelson et al. [Phys. Rev. B 95, 054118 (2017)] recently have reported first-principles calculations on the behaviour of group-II difluorides (BeF$_{2}$, MgF$_{2}$, and CaF$_{2}$) under high-pressure and low- and high-temperature conditions.…
We analyse the effects of applying an electric field on the critical temperature, Ts, at which superionicity appears in archetypal fast ion conductor CaF2 by means of molecular dynamics simulations. We find that the onset of superionicity…
We report the effect of applied pressures on magnetic and superconducting order in single crystals of the aliovalent La-doped iron pnictide material Ca$_{1-x}$La$_{x}$Fe$_{2}$As$_{2}$. Using electrical transport, elastic neutron scattering…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
We measured the pressure dependence of in-plane resistivity $\rho_{ab}$ in the recently-discovered iron-based superconductor Ca$_{10}$(Ir$_{4}$As$_{8}$)(Fe$_{2-x}$Ir$_{x}$As$_{2}$)$_{5}$, which shows a unique structural phase transition in…
Mechanocaloric materials experience a change in temperature when a mechanical stress is adiabatically applied on them. Thus far, only ferroelectrics and superelastic metallic alloys have been considered as potential mechanocaloric compounds…
Materials with graphene-like layers attract tremendous attention due to their electronic structures and superconducting properties. In this study, we synthesized LaP2 polycrystalline and observed a superconducting transition around 30 GPa.…
We present femtosecond time-resolved pump-probe spectroscopic studies of a pseudogap (PG) along with the superconducting (SC) gap in an overdoped iron pnictide Ca(Fe0.927Co0.073)2As2. It is seen that the temperature evolution of the…
We report specific-heat and resistivity experiments performed in parallel in a Bridgman-type of pressure cell in order to investigate the nature of pressure-induced superconductivity in the iron pnictide compound CaFe2As2. The presence of a…
Recent high-pressure studies found that superconductivity can be achieved under very low pressure in the parent iron arsenide compound CaFe2As2, although details of the sharpness and temperature of transitions vary between liquid medium and…
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…
We report the realization of superconductivity by an isovalent doping with phosphorus in LaFeAsO. X-ray diffraction shows that, with the partial substitution of P for As, the Fe$_2$As$_2$ layers are squeezed while the La$_2$O$_2$ layers are…
We report superconductivity in single crystals of the new iron-pnictide system BaFe1.9Pt0.1As2 grown by a self-flux solution method and characterized via x-ray, transport, magnetic and thermodynamic measurements. The magnetic ordering…
Cazorla et al. [preceding comment] criticize our recent results on the high-PT phase diagram of CaF2 (Phys. Rev. B 95, 054118 (2017)). According to our analysis, Cazorla et al. have not converged their calculations with respect to…
Recently, coexistence of ferromagnetism (T_Curie = 2.8K) and superconductivity (T_sc = 0.8K) has been reported in UCoGe, a compound close to a ferromagnetic instability at ambient pressure P. Here we present resistivity measurements under…
We report the temperature-pressure (T-P) phase diagram of CePt2In7 single crystals, especially the pressure evolution of the antiferromagnetic order and the emergence of superconductivity, which have been studied by electrical resistivity…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…