Related papers: The Tin Pest Problem as a Test of Density Function…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
An assessment of the Sn unary system is presented. First, the literature on phase equilibria, the thermodynamic properties, the volume and related properties, and shock compression of tin is thoroughly reviewed. Second, the Sn system is…
The transformation between the metallic ($\beta$) and semi-conducting ($\alpha$) allotropes of tin is still not well understood. The phase transition temperature stated in the literature, 286.2 K, seems to be inconsistent with recent…
Under heating, $\alpha$-AlF$_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the $T$=0 energy surface in the structural parameter space,…
The nitrogen-vacancy (NV) center is a well utilized system for quantum technology, in particular quantum sensing and microscopy. Fully employing the NV center's capabilities for metrology requires a strong understanding of the behavior of…
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two phases at 0 K of about dEcoh=0.02 eV/atom is at the limit of…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the…
We report the discovery of structural phase transitions and superconductivity in the full Heusler compounds $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf), by means of electrical transport, magnetic susceptibility, specific heat and x-ray diffraction…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
In a recent experiment, Lai et al. [Phys. Rev. B 75 (2007) 033314] studied the apparent metal-insulator transition (MIT) of a Si quantum well structure. Tuning the charge carrier concentration n, they measured the conductivity sigma(T,n)…
A novel, to the best of our knowledge, ultralow-temperature luminescence thermometry strategy is proposed, based on a measurement of relative intensities of hyperfine components in the spectra of Ho$^{3+}$ ions doped into a crystal. A…
We investigate the behavior of the thermoelectric power [S] in disordered systems close to the Anderson-type metal-insulator transition [MIT] at low temperatures. In the literature, we find contradictory results for S. It is either argued…
We have extended the range of the high-pressure optical spectroscopy to the far-infrared region keeping the accuracy of ambient-pressure experiments. The newly-developed method offers a powerful tool for the study of pressure-induced phase…
There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments up to the Mbar region give very low melting slopes dT_m/dP,…
Tin pest, the allotropic {\beta} - {\alpha} phase transformation of tin, was examined for use in cleaning of tin-contaminated optics. Induction of change in material structure led to disintegration of tin samples into pieces and powder. The…