Related papers: Structural, vibrational and quasiparticle properti…
We experimentally measure the band dispersions of topological Dirac semimetal Na3Bi using Fourier-transform scanning tunneling spectroscopy to image quasiparticle interference on the (001) surface of molecular-beam epitaxy-grown Na3Bi thin…
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…
The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
Berry phase physics is closely related to a number of topological states of matter. Recently discovered topological semimetals are believed to host a nontrivial $\pi$ Berry phase to induce a phase shift of $\pm 1/8$ in the quantum…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Impurities act as in situ probes of nontrivial electronic structure, causing real-space modulations in the density of states detected by scanning tunneling spectroscopy on the sample surface. We show that distinctive topological features of…
We report transport properties of single-crystalline Pd$_{3}$Bi$_{2}$S$_{2}$, which has been predicted to host an unconventional electronic phase of matter beyond three-dimensional Dirac and Weyl semimetals. Similar to several topological…
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
We have performed a systematic study of the electronic structures of BiMeO3 (Me = Sc, Cr, Mn, Fe, Co, Ni) series by soft X-ray emission (XES) and absorption (XAS) spectroscopy. The band gap values were estimated for all compounds in the…
A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…
Based on detailed electronic structure and spectroscopy obtained using DFT-based many-body techniques, the redox behavior of Fe impurities in BaTiO$_3$ is investigated. It is observed that Fe impurities exhibit a mixed valence nature,…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…
A first-principles computational study is presented of various phases of LiAlO$_2$.The $\beta$ and $\gamma$ tetrahedral phases are found to be very close in energy with the $\gamma$ phase having the lowest energy. The octahedral $\alpha$…