Related papers: $GW$ study of pressure-induced topological insulat…
The prototypical phase change material GeTe shows an enigmatic phase transition at Tc ca. 650 K from rhombohedral (R3m) to cubic (Fm-3m) symmetry. While local probes see little change in bonding, in contrast, average structure probes imply…
The negative thermal expansion (NTE) effect has been found generally combined with structural phase transitions. However, the charge and orbital freedoms of the NTE has not been well studied. This study employs angle-resolved photoemission…
The opening of a band gap due to compressive uniaxial strain renders bulk HgTe a strong three-dimensional topological insulators with protected gapless surface states at any surface. By employing a six-band k.p model, we determine the spin…
The recent surge of interest in phase change materials GeTe, Ge$_2$Sb$_2$Te$_5$, and related compounds motivated us to revisit the structural phase transition in GeTe in more details than was done before. Rhombohedral-to-cubic ferroelectric…
The diamond and zinc-blende semiconductors are well-known and have been widely studied for decades. Yet, their electronic structure still surprises with unexpected topological properties of the valence bands. In this joint theoretical and…
Stoichiometric SnTe is theoretically a small gap semiconductor that undergoes a ferroelectric distortion on cooling. In reality however, crystals are always non-stoichiometric and metallic; the ferroelectric transition is therefore more…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
The HgTe quantum well (QW) is a well-characterized two-dimensional topological insulator (2D-TI). Its band gap is relatively small (typically on the order of 10 meV), which restricts the observation of purely topological conductance to low…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
A Z2 topological insulator protected by time-reversal symmetry is realized via spin-orbit interaction driven band inversion. For example, the topological phase in the Bi-Sb system is due to an odd number of band inversions. A related…
Several materials in the regime of strong spin-orbit interaction such as HgTe, the pyrochlore iridate Pr$_2$Ir$_2$O$_7$, and the half-Heusler compound LaPtBi, as well as various systems related to these three prototype materials, are…
The topological phase transition is theoretically studied in a metallic single-wall carbon nanotube (SWNT) by applying a magnetic field $B$ parallel to the tube. The $\mathbb{Z}$ topological invariant, winding number, is changed…
Electronic structures of FeSi and Fe$_{1.02}$Si$_{0.98}$ under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respectively. The widening of band-gap with increasing pressure…
Recent progress in understanding the electronic band topology and emergent topological properties encourage us to reconsider the band structure of well-known materials including elemental substances. Controlling such a band topology by…
We consider a 2D electron system on a square lattice with hopping beyond nearest neighbors. The existence of the quantum critical point associated with an electronic topological transition in the noninteracting system results in density…
By stacking PbTe layers there is a non-monotonic topological phase transition as a function of the number of monolayers. Based on first principles calculations we find that the proper stacked crystal symmetry determines the topological…
We investigate the 16-band d-p model for iron pnictide superconductors in the presence of the electron-phonon coupling g with the orthorhombic mode which is crucial for reproducing the recently observed ultrasonic softening. Within the RPA,…
Topological materials hold immense promise for exhibiting exotic quantum phenomena, yet achieving controllable topological phase transitions remains challenging. Here, we demonstrate a structurally driven, reversible topological phase…
The structure factor is a useful observable for probing charge density correlations in real materials, and its long-wavelength behavior encapsulated by ``quantum weight'' has recently gained prominence in the study of quantum geometry and…
NiPSe3 is regarded as a bandwidth-controlled Mott insulator, distinct from the widely studied Mott insulating magnetic graphene MPSe3 (M = Mn and Fe) family. By employing high-pressure synchrotron X-ray diffraction, we observe two…