Phonon renormalization in doped bilayer graphene

We report phonon renormalization in bilayer graphene as a function of doping. The Raman G peak stiffens and sharpens for both electron and hole doping as a result of the nonadiabatic Kohn anomaly at the Gamma point. The bilayer has two conduction and valence subbands, with splitting dependent on the interlayer coupling. This gives a change of slope in the variation of G peak position with doping which allows a direct measurement of the interlayer coupling strength.

Goldstone modes and bifurcations in phase-separated binary condensates at finite temperature

We show that the third Goldstone mode, which emerges in binary condensates at phase separation, persists to higher interspecies interaction for density profiles where one component is surrounded on both sides by the other component. This is not the case with symmetry-broken density profiles where one species is entirely to the left and the other is entirely to the right. We, then, use Hartree-Fock-Bogoliubov theory with Popov approximation to examine the mode evolution at T not equal 0 and demonstrate the existence of mode bifurcation near the critical temperature. The Kohn mode, however, exhibits deviation from the natural frequency at finite temperatures after the phase separation. This is due to the exclusion of the noncondensate atoms in the dynamics.

Improved quasiparticle wave functions and mean field for G(0)W(0) calculations: Initialization with the COHSEX operator

The GW approximation to the electron self-energy has become a standard method for ab initio calculation of excited-state properties of condensed-matter systems. In many calculations, the G W self-energy operator, E, is taken to be diagonal in the density functional theory (DFT) Kohn-Sham basis within the G0 W0 scheme. However, there are known situations in which this diagonal Go Wo approximation starting from DFT is inadequate. We present two schemes to resolve such problems. The first, which we called sc-COHSEX-PG W, involves construction of an improved mean field using the static limit of GW, known as COHSEX (Coulomb hole and screened exchange), which is significantly simpler to treat than GW W. In this scheme, frequency-dependent self energy E(N), is constructed and taken to be diagonal in the COHSEX orbitals after the system is solved self-consistently within this formalism. The second method is called off diagonal-COHSEX G W (od-COHSEX-PG W). In this method, one does not self-consistently change the mean-field starting point but diagonalizes the COHSEX Hamiltonian within the Kohn-Sham basis to obtain quasiparticle wave functions and uses the resulting orbitals to construct the G W E in the diagonal form. We apply both methods to a molecular system, silane, and to two bulk systems, Si and Ge under pressure. For silane, both methods give good quasiparticle wave functions and energies. Both methods give good band gaps for bulk silicon and maintain good agreement with experiment. Further, the sc-COHSEX-PGW method solves the qualitatively incorrect DFT mean-field starting point (having a band overlap) in bulk Ge under pressure.

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of generalized Kohn-Sham theory, allows for the accurate prediction of exciton binding energies. We demonstrate our approach through first principles calculations of one- and two-particle excitations in pentacene, a molecular semiconducting crystal, where our work is in excellent agreement with experiments and prior computations. We further show that with one adjustable parameter, set to produce the known band gap, this method accurately predicts band structures and optical spectra of silicon and lithium fluoride, prototypical covalent and ionic solids. Our findings indicate that for a broad range of extended bulk systems, this method may provide a computationally inexpensive alternative to many-body perturbation theory, opening the door to studies of materials of increasing size and complexity.