scholarly journals Simple and efficient way of speeding up transmission calculations with k-point sampling

2015 ◽  
Vol 6 ◽  
pp. 1603-1608 ◽  
Author(s):  
Jesper Toft Falkenberg ◽  
Mads Brandbyge
Keyword(s):  
First Principles ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Processing Scheme ◽  
Order Of Magnitude ◽  
Speed Up ◽  
Average Transmission ◽  
Graphene Structures

The transmissions as functions of energy are central for electron or phonon transport in the Landauer transport picture. We suggest a simple and computationally “cheap” post-processing scheme to interpolate transmission functions over k-points to get smooth well-converged average transmission functions. This is relevant for data obtained using typical “expensive” first principles calculations where the leads/electrodes are described by periodic boundary conditions. We show examples of transport in graphene structures where a speed-up of an order of magnitude is easily obtained.

scholarly journals Electron and phonon transport properties of layered Bi2O2Se and Bi2O2Te from first-principles calculations

2018 ◽  
Vol 20 (12) ◽  
pp. 123014 ◽  
Author(s):  
Cong Wang ◽  
Guangqian Ding ◽  
Xuming Wu ◽  
Shasha Wei ◽  
Guoying Gao
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Phonon Transport ◽  
First Principles Calculations

Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes

2016 ◽  
Vol 18 (36) ◽  
pp. 25663-25670 ◽  
Author(s):  
Julian David Correa ◽  
Elizabeth Florez ◽  
Miguel Eduardo Mora-Ramos
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Hydrogen Chemisorption ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions.

scholarly journals Possible superconductivity in Bismuth (111) bilayers. Their electronic and vibrational properties from first principles

MRS Advances ◽  
2018 ◽  
Vol 3 (6-7) ◽  
pp. 313-319 ◽  
Author(s):  
David Hinojosa-Romero ◽  
Isaías Rodriguez ◽  
Alexander Valladares ◽  
Renela M. Valladares ◽  
Ariel A. Valladares
Keyword(s):  
Density Of States ◽  
First Principles ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Vibrational Properties ◽  
Superconducting Transition ◽  
Electronic Density ◽  
Densities Of States ◽  
Pairing Potential ◽  
Vibrational Density

ABSTRACTUsing a 72-atom supercell we report ab initio calculations of the electronic and vibrational densities of states for the bismuth (111) bilayers (bismuthene) with periodic boundary conditions and a vacuum of 5 Å, 10 Å and 20 Å. We find that the electronic density of states shows a metallic character at the Fermi level and that the vibrational density of states manifests the expected gap due to the layers. Our results indicate that a vacuum down to 5 Å does not affect the electronic and vibrational structures noticeably. A comparison of present results with those obtained for the Wyckoff structure is displayed. Assuming that the Cooper pairing potential is similar for all phases and structures of bismuth, an estimate of the superconducting transition temperature gives 2.61 K for the bismuth bilayers.

scholarly journals First-principles calculations of phonon transport across a vacuum gap

2022 ◽  
Vol 105 (4) ◽  
Author(s):  
Takuro Tokunaga ◽  
Masao Arai ◽  
Kazuaki Kobayashi ◽  
Wataru Hayami ◽  
Shigeru Suehara ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Vacuum Gap

Potential thermoelectric materials CsMI3 (M = Sn and Pb) in perovskite structures from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101552-101559 ◽  
Author(s):  
San-Dong Guo ◽  
Jian-Li Wang
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Halide Perovskites

The thermoelectric properties of halide perovskites CsMI3 (M = Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and phonon transport.

First-principles calculations of phonon transport in two-dimensional penta-X2C family

2020 ◽  
Vol 127 (20) ◽  
pp. 205106
Author(s):  
Xin Liu ◽  
Tao Ouyang ◽  
Dingbo Zhang ◽  
Haifeng Huang ◽  
Hui Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Transport ◽  
Two Dimensional ◽  
First Principles Calculations

Phonon transport properties of bulk and monolayer GaN from first-principles calculations

2017 ◽  
Vol 138 ◽  
pp. 419-425 ◽  
Author(s):  
Yongqiang Jiang ◽  
Shuang Cai ◽  
Yi Tao ◽  
Zhiyong Wei ◽  
Kedong Bi ◽  
...  
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Phonon Transport ◽  
First Principles Calculations

scholarly journals Evolutionary search for new high-kdielectric materials: methodology and applications to hafnia-based oxides

2014 ◽  
Vol 70 (2) ◽  
pp. 76-84 ◽  
Author(s):  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Andriy O. Lyakhov ◽  
Congwei Xie ◽  
Xiaodong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Fitness Function ◽  
Dielectric Materials ◽  
Breakdown Field ◽  
First Principles Calculations ◽  
Gate Oxides ◽  
Coordination Polyhedra ◽  
High Fitness ◽  
Speed Up ◽  
Computational Discovery

High-kdielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-kdielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a fitness function in conjunction with first-principles calculations and the global optimization evolutionary algorithm USPEX, efficiently leads to practically important results. We found a number of high-fitness structures of SiO2and HfO2, some of which correspond to known phases and some of which are new. The results allow us to propose characteristics (genes) common to high-fitness structures – these are the coordination polyhedra and their degree of distortion. Our variable-composition searches in the HfO2–SiO2system uncovered several high-fitness states. This hybrid algorithm opens up a new avenue for discovering novel high-kdielectrics with both fixed and variable compositions, and will speed up the process of materials discovery.

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