Specific heat of Sb: Isotopic and spin-orbit effects from measurements andab initiocalculations

Lattice dynamics of antimony at high pressure: anab initiostudy

“…Figure 1 shows the calculated phonon dispersion relations at equilibrium conditions (solid curves) compared with the inelastic neutron scattering (INS) data reported at room temperature [7]. The agreement is especially good for the acoustic branches, which is consistent with the excellent agreement in the calculated heat capacity reported in our previous work [14]. The calculated phonon dispersions at 53.5 Å 3 are also plotted in Figure 1, displaying as a main feature the softening of optical branches in the region of smallest quasi-momentum, with a minimum at the point.…”

“…Spin-orbit interaction was included in the Hamiltonian, as it was found relevant to adequately describe the specific heat of antimony [14] and the lattice dynamics of other group V-B semimetals like bismuth [4][5][6]. To this aim, a grid of 12 × 12 × 12 k-points in the Brillouin zone was used for the integration required for determination of the local charge density, and a plane wave kinetic energy cutoff of 25 Hartrees.…”

Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb

“…30,31 The interplay between SOC and polarity could yield exotic quantum phenomenon in polar ferroelectric-metals. 32,33 Here, we take advantage of the large SOC of Bi and Sb atoms [34][35][36][37] and the ferroelectric polarization of BiSb semiconductor to control the spin-related properties in the present BiSb system.…”

“…Here, we take advantage of the large SOC (Bi and Sb atoms are known to exhibit strong SOC [34][35][36] ) and ferroelectric polarization to control the spin-related properties in the present BiSb system. At zero pressure, the BiSb material is a narrowbandgap semiconductor which exhibits Rashba-like spinsplitting as observed in figure 1.…”

Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

“…Most of our past experimental and theoretical work has been performed for materials with different isotopic compositions, the exceptions being the mercury chalcogenides (HgX, X=S, Se, Te) for which only natural elements were considered. For the HgX materials, however, we made a theoretical investigation of the effect of spin-orbit (s-o) interaction on the specific heat and the phonon dispersion relations (this investigation was also carried out for Sb, 6 , Bi, 7 , and the lead chalcogenides 4 ). The ab initio calculations of C v , based on the electronic structure as described by local density functionals, are able to account rather well for the experimental results.…”