First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

Yosuke Goto; Yoichi Kamihara; Masanori Matoba

doi:10.1002/pssc.201200812

First principles calculations of electronic structures for orthorhombic and monoclinic Cu₄SnS₄

Yosuke Goto, Yoichi Kamihara, Masanori Matoba

Department of Applied Physics and Physico-Informatics

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Electronic structures of orthorhombic and monoclinic Cu₄SnS₄, which exhibit a first-order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (E_a) than orthorhombic phase.

Original language	English
Pages (from-to)	1127-1129
Number of pages	3
Journal	Physica Status Solidi (C) Current Topics in Solid State Physics
Volume	10
Issue number	7-8
DOIs	https://doi.org/10.1002/pssc.201200812
Publication status	Published - 2013 Aug 1

Keywords

CuSnS
Density functional theory
Electronic structure
Generalized gradient approximation

ASJC Scopus subject areas

Condensed Matter Physics

Access to Document

10.1002/pssc.201200812

Cite this

@article{6bff783a524f4d1cb6219ec062955d11,

title = "First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4",

abstract = "Electronic structures of orthorhombic and monoclinic Cu4SnS4, which exhibit a first-order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (Ea) than orthorhombic phase.",

keywords = "CuSnS, Density functional theory, Electronic structure, Generalized gradient approximation",

author = "Yosuke Goto and Yoichi Kamihara and Masanori Matoba",

year = "2013",

month = aug,

day = "1",

doi = "10.1002/pssc.201200812",

language = "English",

volume = "10",

pages = "1127--1129",

journal = "Physica Status Solidi C: Conferences",

issn = "1862-6351",

publisher = "Wiley-VCH Verlag",

number = "7-8",

}

TY - JOUR

T1 - First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

AU - Goto, Yosuke

AU - Kamihara, Yoichi

AU - Matoba, Masanori

PY - 2013/8/1

Y1 - 2013/8/1

N2 - Electronic structures of orthorhombic and monoclinic Cu4SnS4, which exhibit a first-order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (Ea) than orthorhombic phase.

AB - Electronic structures of orthorhombic and monoclinic Cu4SnS4, which exhibit a first-order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (Ea) than orthorhombic phase.

KW - CuSnS

KW - Density functional theory

KW - Electronic structure

KW - Generalized gradient approximation

UR - http://www.scopus.com/inward/record.url?scp=84881545032&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84881545032&partnerID=8YFLogxK

U2 - 10.1002/pssc.201200812

DO - 10.1002/pssc.201200812

M3 - Article

AN - SCOPUS:84881545032

SN - 1862-6351

VL - 10

SP - 1127

EP - 1129

JO - Physica Status Solidi C: Conferences

JF - Physica Status Solidi C: Conferences

IS - 7-8

ER -