Related papers: Topological transition in Pb1-xSnxSe using Meta-GG…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to obtain due to strong kinetic effects. In this work, we…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
The combination of magnetism and topological properties in one material platform is attracting significant attention due to the potential of realizing low power consumption and error-robust electronic devices. Common practice is to start…
The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X $=$ Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified…
Identification and control of topological phases in topological thin films offer great opportunity for fundamental research and the fabrication of topology-based devices. Here, combining molecular beam epitaxy, angle-resolved photoemission…
Topological band theory provides a conceptual framework to predict or even engineer robust metallic states at the boundaries of topologically distinct phases. The bulk-boundary correspondence requires that a topological electronic phase…
We calculate the single-particle spectral function for the one-band Bose-Hubbard model within the random phase approximation (RPA). In the strongly correlated superfluid, in addition to the gapless phonon excitations, we find extra gapped…
We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al$_x$Ga$_{1-x}$As semiconductor alloys with large direct band…
We performed an extensive investigation on the correlations among superconductivity, structural instability and band filling in Nb1-xB2 materials. Structural measurements reveal that a notable phase transformation occurs at x=0.2,…
We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall…
We investigate the metal-insulator transition of the (1+1)-dimensional Hubbard model in the path-integral formalism with the tensor renormalization group method. The critical chemical potential $\mu_{\rm c}$ and the critical exponent $\nu$…
We uncover a useful connection between the integrated current noise $S(\omega)$ and the topological band gap in dispersionless quantum states, $\int d \omega [ \mathcal S^{\text{flat}}_{xx} + \mathcal S^{\text{flat}}_{yy} ] = C e^2…