Related papers: First principle calculation of the effective Zeema…
Discoveries of topological states and topological materials reshape our understanding of physics and materials over the last 15 years. First-principles calculations have been playing a significant role in bridging the theory of topology and…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and density functional perturbtaion theory have established a powerful…
We develop a theory for interacting fermions in the presence of spin-orbit coupling and Zeeman fields, and show that many new superfluids phases, which are topological in nature, emerge. Depending on values of spin-orbit coupling, Zeeman…
In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism. In systems with both time-reversal and spatial…
Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
We theoretically investigate one-dimensional three-component spin-orbit-coupled Fermi gases in the presence of Zeeman field. By solving the Bogoliubov-de-Gennes equations, we obtain the phase diagram at given chemical potential and order…
The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
We report first principles LDA calculations of the electronic structure and thermoelectric properties of $\beta $-Zn$_{4}$Sb$_{3}$. The material is found to be a low carrier density metal with a complex Fermi surface topology and…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
An efficient first principles method was developed to calculate spin transfer torques in layered system with noncollinear magnetization. The complete scattering wave function is determined by matching the wave function in the scattering…
We show that Zeeman field can induce a topological transition in two-dimensional spin-orbit coupled metals, and concomitantly, a first-order phase transition in the superconducting state involving a discontinuous change of Cooper pair…
Linear magnon-phonon coupling hybridizes magnon and phonon bands at the same energy and momentum, resulting in an anticrossing signature.This hybrid quasiparticle benefits from a long phonon lifetime and efficient magnon transport, showing…
There is considerable interest in the intersection of correlations and topology, especially in metallic systems. Among the outstanding questions are how strong correlations drive novel topological states and whether such states can be…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
One of the most remarkable characteristics of topological materials is that they have special surface states, which are determined by the topological properties of their bulk materials. The angle resolved photoemission spectroscopy (ARPES)…
In this work we investigate the description of superconducting systems with multiple Fermi surfaces. For the case of one Fermi surface we re-obtain the result that the superconductor is more precisely described as a topological state of…