Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets

1993 ◽  
Vol 48 (24) ◽  
pp. 17791-17805 ◽  
Author(s):  
Michael Rohlfing ◽  
Peter Krüger ◽  
Johannes Pollmann
Keyword(s):  
Band Structure ◽  
Basis Sets ◽  
Orbital Basis ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Quasiparticle Band ◽  
Gaussian Orbital

Fast and accurate approximate quasiparticle band structure calculations of ZnO, CdO, and MgO polymorphs

2017 ◽  
Vol 95 (4) ◽  
Author(s):  
C. A. Ataide ◽  
R. R. Pelá ◽  
M. Marques ◽  
L. K. Teles ◽  
J. Furthmüller ◽  
...  
Keyword(s):  
Band Structure ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Quasiparticle Band

scholarly journals Electronic structure of InN studied using soft x-ray emission, soft x-ray absorption, and quasiparticle band structure calculations

2007 ◽  
Vol 76 (24) ◽  
Author(s):  
L. F. J. Piper ◽  
Leyla Colakerol ◽  
Timothy Learmonth ◽  
Per-Anders Glans ◽  
Kevin E. Smith ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
X Ray ◽  
Band Structure Calculations ◽  
X Ray Absorption ◽  
Structure Calculations ◽  
Quasiparticle Band

scholarly journals Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets

2010 ◽  
Vol 81 (12) ◽  
Author(s):  
Zhijun Yi ◽  
Yuchen Ma ◽  
Michael Rohlfing ◽  
V. M. Silkin ◽  
E. V. Chulkov
Keyword(s):  
Noble Metals ◽  
Basis Sets ◽  
Band Structures ◽  
Orbital Basis ◽  
Quasiparticle Band ◽  
Gaussian Orbital

scholarly journals An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

2018 ◽  
Vol 9 ◽  
pp. 1015-1023 ◽  
Author(s):  
Sahar Pakdel ◽  
Mahdi Pourfath ◽  
J J Palacios
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Nodal Structure ◽  
Band Structure Calculations ◽  
Structure Calculations

We present an implementation of spin–orbit coupling (SOC) for density functional theory band structure calculations that makes use of Gaussian basis sets. It is based on the explicit evaluation of SOC matrix elements, both the radial and angular parts. For all-electron basis sets, where the full nodal structure is present in the basis elements, the results are in good agreement with well-established implementations such as VASP. For more practical pseudopotential basis sets, which lack nodal structure, an ad-hoc increase of the effective nuclear potential helps to capture all relevant band structure variations induced by SOC. In this work, the non-relativistic or scalar-relativistic Kohn–Sham Hamiltonian is obtained from the CRYSTAL code and the SOC term is added a posteriori. As an example, we apply this method to the Bi(111) monolayer, a paradigmatic 2D topological insulator, and to mono- and multilayer Sb(111) (also known as antimonene), the former being a trivial semiconductor and the latter a topological semimetal featuring topologically protected surface states.

Role of semicoredelectrons in quasiparticle band-structure calculations

1998 ◽  
Vol 57 (11) ◽  
pp. 6485-6492 ◽  
Author(s):  
Michael Rohlfing ◽  
Peter Krüger ◽  
Johannes Pollmann
Keyword(s):  
Band Structure ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Quasiparticle Band

scholarly journals Fermi surface of the skutterudite CoSb3 : Quantum oscillations and band-structure calculations

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
M. Naumann ◽  
P. Mokhtari ◽  
Z. Medvecka ◽  
F. Arnold ◽  
M. Pillaca ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Quantum Oscillations ◽  
Band Structure Calculations ◽  
Structure Calculations
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