Literature DB >> 21693863

Hybrid functionals applied to extended systems.

M Marsman1, J Paier, A Stroppa, G Kresse.   

Abstract

We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree-Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree-Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions.

Year:  2008        PMID： 21693863     DOI： 10.1088/0953-8984/20/6/064201

Source DB:  PubMed          Journal:  J Phys Condens Matter        ISSN： 0953-8984            Impact factor:   2.333


  18 in total

1.  Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.

Authors:  Roberto Peverati; Donald G Truhlar
Journal:  J Chem Phys       Date:  2012-04-07       Impact factor: 3.488

2.  Quantum computing with defects.

Authors:  J R Weber; W F Koehl; J B Varley; A Janotti; B B Buckley; C G Van de Walle; D D Awschalom
Journal:  Proc Natl Acad Sci U S A       Date:  2010-04-19       Impact factor: 11.205

3.  Revealing an unusual transparent phase of superhard iron tetraboride under high pressure.

Authors:  Komsilp Kotmool; Thanayut Kaewmaraya; Sudip Chakraborty; Jonas Anversa; Thiti Bovornratanaraks; Wei Luo; Huiyang Gou; Paulo Cesar Piquini; Tae Won Kang; Ho-kwang Mao; Rajeev Ahuja
Journal:  Proc Natl Acad Sci U S A       Date:  2014-11-17       Impact factor: 11.205

Review 4.  Self-Ordered Titanium Dioxide Nanotube Arrays: Anodic Synthesis and Their Photo/Electro-Catalytic Applications.

Authors:  York R Smith; Rupashree S Ray; Krista Carlson; Biplab Sarma; Mano Misra
Journal:  Materials (Basel)       Date:  2013-07-16       Impact factor: 3.623

5.  Large Vertical Piezoelectricity in a Janus Cr2I3F3 Monolayer.

Authors:  Haibo Niu; Yachao Liu; Jing Shi; Vei Wang
Journal:  Materials (Basel)       Date:  2022-06-22       Impact factor: 3.748

6.  Black phosphorus field-effect transistors.

Authors:  Likai Li; Yijun Yu; Guo Jun Ye; Qingqin Ge; Xuedong Ou; Hua Wu; Donglai Feng; Xian Hui Chen; Yuanbo Zhang
Journal:  Nat Nanotechnol       Date:  2014-03-02       Impact factor: 39.213

7.  Screened hybrid density functionals for solid-state chemistry and physics.

Authors:  Benjamin G Janesko; Thomas M Henderson; Gustavo E Scuseria
Journal:  Phys Chem Chem Phys       Date:  2008-11-05       Impact factor: 3.676

8.  First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.

Authors:  Oliver T Hofmann; Egbert Zojer; Lukas Hörmann; Andreas Jeindl; Reinhard J Maurer
Journal:  Phys Chem Chem Phys       Date:  2021-03-25       Impact factor: 3.676

9.  First principles study for band engineering of KNbO3 with 3d transition metal substitution.

Authors:  Yunting Liang; Guosheng Shao
Journal:  RSC Adv       Date:  2019-03-06       Impact factor: 4.036

10.  Semihydrogenated BN sheet: a promising visible-light driven photocatalyst for water splitting.

Authors:  Xingxing Li; Jin Zhao; Jinlong Yang
Journal:  Sci Rep       Date:  2013       Impact factor: 4.379
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.