PYATB: An efficient Python package for electronic structure calculations using ab initio tight-binding model

First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method

(2022) Zujian Dai et al.   COMPUTATIONAL MATERIALS SCIENCE

Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps

(2022) Yuyang Ji et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Construction of maximally-localized Wannier functions using crystal symmetry

(2022) Takashi Koretsune   COMPUTER PHYSICS COMMUNICATIONS

Mn‐Rich MnSb 2 Te 4 : A Topological Insulator with Magnetic Gap Closing at High Curie Temperatures of 45–50 K

(2021) Stefan Wimmer et al.   ADVANCED MATERIALS

Calculation of Berry curvature using nonorthogonal atomic orbitals

(2021) Jin Gan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum theory of the nonlinear Hall effect

(2021) Z. Z. Du et al.   Nature Communications

Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals

(2020) Peize Lin et al.   Journal of Physical Chemistry Letters

Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals

(2020) Peize Lin et al.   Journal of Chemical Theory and Computation

The Abinitproject: Impact, environment and recent developments

(2019) Xavier Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Wannier90 as a community code: new features and applications

(2019) Giovanni Pizzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Insight into the Improved Phase Stability of CsPbI3 from First-Principles Calculations

(2019) Diwen Liu et al.   ACS Omega

WannierTools : An open-source software package for novel topological materials

(2018) QuanSheng Wu et al.   COMPUTER PHYSICS COMMUNICATIONS

Observation of the nonlinear Hall effect under time-reversal-symmetric conditions

(2018) Qiong Ma et al.   NATURE

Surface passivation of mixed-halide perovskite CsPb(BrxI1−x)3 nanocrystals by selective etching for improved stability

(2017) Qiang Jing et al.   Nanoscale

Slow Electron–Hole Recombination in Lead Iodide Perovskites Does Not Require a Molecular Dipole

(2017) Subham Dastidar et al.   ACS Energy Letters

Large-scale ab initio simulations based on systematically improvable atomic basis

(2016) Pengfei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Topological nature of nonlinear optical effects in solids

(2016) T. Morimoto et al.   Science Advances

Type-II Weyl semimetals

(2015) Alexey A. Soluyanov et al.   NATURE

Quantum Nonlinear Hall Effect Induced by Berry Curvature Dipole in Time-Reversal Invariant Materials

(2015) Inti Sodemann et al.   PHYSICAL REVIEW LETTERS

Valley-selective optical Stark effect in monolayer WS2

(2014) Edbert J. Sie et al.   NATURE MATERIALS

Unfolding method for first-principles LCAO electronic structure calculations

(2013) Chi-Cheng Lee et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Extraordinary Room-Temperature Photoluminescence in Triangular WS2 Monolayers

(2012) Humberto R. Gutiérrez et al.   NANO LETTERS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Topological nodal semimetals

(2011) A. A. Burkov et al.   PHYSICAL REVIEW B

Topological Crystalline Insulators

(2011) Liang Fu   PHYSICAL REVIEW LETTERS

Unfolding First-Principles Band Structures

(2010) Wei Ku et al.   PHYSICAL REVIEW LETTERS

Colloquium: Topological insulators

(2010) M. Z. Hasan et al.   REVIEWS OF MODERN PHYSICS

Berry phase effects on electronic properties

(2010) Di Xiao et al.   REVIEWS OF MODERN PHYSICS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Observation of a large-gap topological-insulator class with a single Dirac cone on the surface

(2009) Y. Xia et al.   Nature Physics

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface

(2009) Haijun Zhang et al.   Nature Physics

Berry curvature, orbital moment, and effective quantum theory of electrons in electromagnetic fields

(2008) Ming-Che Chang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A topological Dirac insulator in a quantum spin Hall phase

(2008) D. Hsieh et al.   NATURE

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS