Literature DB >> 27877284

First-principles electronic-band calculations on organic conductors.

Shoji Ishibashi1.   

Abstract

Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described.

Keywords:  electronic structure; first-principles calculation; organic conductor

Year:  2009        PMID： 27877284      PMCID： PMC5090441          DOI： 10.1088/1468-6996/10/2/024311

Source DB:  PubMed          Journal:  Sci Technol Adv Mater        ISSN： 1468-6996            Impact factor:   8.090


  13 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  A conducting crystal based on a single-component paramagnetic molecule, [Cu(dmdt)(2)] (dmdt = dimethyltetrathiafulvalenedithiolate).

Authors:  Hisashi Tanaka; Hayao Kobayashi; Akiko Kobayashi
Journal:  J Am Chem Soc       Date:  2002-08-28       Impact factor: 15.419

3.  Observation of three-dimensional fermi surfaces in a single-component molecular metal, [Ni(tmdt)2].

Authors:  Hisashi Tanaka; Madoka Tokumoto; Shoji Ishibashi; David Graf; Eun Sang Choi; James S Brooks; Syuma Yasuzuka; Yoshinori Okano; Hayao Kobayashi; Akiko Kobayashi
Journal:  J Am Chem Soc       Date:  2004-09-01       Impact factor: 15.419

4.  First-principles theoretical study of metallic states of DCNQI-(Cu,Ag) systems: Simplicity and variety in complex systems.

Authors: 
Journal:  Phys Rev Lett       Date:  1995-06-19       Impact factor: 9.161

5.  Unified approach for molecular dynamics and density-functional theory.

Authors: 
Journal:  Phys Rev Lett       Date:  1985-11-25       Impact factor: 9.161

6.  Temperature-dependent Luttinger surfaces.

Authors:  T Ito; A Chainani; T Haruna; K Kanai; T Yokoya; S Shin; R Kato
Journal:  Phys Rev Lett       Date:  2005-12-08       Impact factor: 9.161

7.  First-principles calculation of the electronic and optical properties of the organic superconductor kappa -(BEDT-TTF)2Cu(NCS)2.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1995-11-01

8.  A three-dimensional synthetic metallic crystal composed of single-component molecules.

Authors:  H Tanaka; Y Okano; H Kobayashi; W Suzuki; A Kobayashi
Journal:  Science       Date:  2001-01-12       Impact factor: 47.728

9.  Magnetic transitions of single-component molecular metal [Au(tmdt)2] and its alloy systems.

Authors:  Biao Zhou; Mina Shimamura; Emiko Fujiwara; Akiko Kobayashi; Takeshi Higashi; Eiji Nishibori; Makoto Sakata; Hengbo Cui; Kazuyuki Takahashi; Hayao Kobayashi
Journal:  J Am Chem Soc       Date:  2006-03-29       Impact factor: 15.419

10.  Highly conducting crystals based on single-component gold complexes with extended-TTF dithiolate ligands.

Authors:  Wakako Suzuki; Emiko Fujiwara; Akiko Kobayashi; Yuichi Fujishiro; Eiji Nishibori; Masaki Takata; Makoto Sakata; Hideki Fujiwara; Hayao Kobayashi
Journal:  J Am Chem Soc       Date:  2003-02-12       Impact factor: 15.419
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