Band Electronic Structure of the Molybdenum Blue Bronze A0.30MoO3(A = K, Rb)

M. H. Whangbo, Lynn Schneemeyer

Research output: Contribution to journalArticle

90 Citations (Scopus)

Abstract

The electronic structure of the blue bronze A0.30MoO3(A = K, Rb) was examined by performing tight-binding band calculations on a number of model chains and an Moi0O30slab. When normalized to A3Mo10O30(i.e., half the unit cell), the bottom two d-block bands of an Mo10O30slab are partially filled. The Fermi surfaces of these two bands are open along the interchain direction, in agreement with the experimental fact that the blue bronze is a pseudo-one-dimensional metal with good electrical conductivity along the chain direction b. The Fermi surfaces of the two bands are curved due to interactions between adjacent Mo10O32chains, but the curvatures of the Fermi surfaces are opposite for the two bands. Thus the two pieces of the first-band Fermi surface are nested to those of the second-band Fermi surface by a single wave vector qb≃ 0.75b*, which explains why only one charge density wave occurs in the blue bronze. For an Mo10O30slab, the bottom of the third d-block band is calculated to lie above, but very close to, the Fermi level (i.e., 0.012 eV above ef). This feature is responsible for the temperature dependence of qbin the blue bronze, which increases gradually from-0.72b* at room temperature to-0.75b* below the metal-to-semiconductor phase-transition temperature.

Original languageEnglish
Pages (from-to)2424-2429
Number of pages6
JournalInorganic Chemistry
Volume25
Issue number14
DOIs
StatePublished - 1 Jan 1986

Fingerprint

Fermi surface
Bronze
bronzes
Electronic structure
molybdenum
electronic structure
Fermi surfaces
Metals
Charge density waves
Fermi level
Phase transitions
molybdenum blue
Semiconductor materials
Temperature
metals
transition temperature
curvature
temperature dependence
electrical resistivity
room temperature

Cite this

@article{89b6fc2d86684e87bf3df21b21ae4c80,
title = "Band Electronic Structure of the Molybdenum Blue Bronze A0.30MoO3(A = K, Rb)",
abstract = "The electronic structure of the blue bronze A0.30MoO3(A = K, Rb) was examined by performing tight-binding band calculations on a number of model chains and an Moi0O30slab. When normalized to A3Mo10O30(i.e., half the unit cell), the bottom two d-block bands of an Mo10O30slab are partially filled. The Fermi surfaces of these two bands are open along the interchain direction, in agreement with the experimental fact that the blue bronze is a pseudo-one-dimensional metal with good electrical conductivity along the chain direction b. The Fermi surfaces of the two bands are curved due to interactions between adjacent Mo10O32chains, but the curvatures of the Fermi surfaces are opposite for the two bands. Thus the two pieces of the first-band Fermi surface are nested to those of the second-band Fermi surface by a single wave vector qb≃ 0.75b*, which explains why only one charge density wave occurs in the blue bronze. For an Mo10O30slab, the bottom of the third d-block band is calculated to lie above, but very close to, the Fermi level (i.e., 0.012 eV above ef). This feature is responsible for the temperature dependence of qbin the blue bronze, which increases gradually from-0.72b* at room temperature to-0.75b* below the metal-to-semiconductor phase-transition temperature.",
author = "Whangbo, {M. H.} and Lynn Schneemeyer",
year = "1986",
month = "1",
day = "1",
doi = "10.1021/ic00234a028",
language = "English",
volume = "25",
pages = "2424--2429",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "14",

}

Band Electronic Structure of the Molybdenum Blue Bronze A0.30MoO3(A = K, Rb). / Whangbo, M. H.; Schneemeyer, Lynn.

In: Inorganic Chemistry, Vol. 25, No. 14, 01.01.1986, p. 2424-2429.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Band Electronic Structure of the Molybdenum Blue Bronze A0.30MoO3(A = K, Rb)

AU - Whangbo, M. H.

AU - Schneemeyer, Lynn

PY - 1986/1/1

Y1 - 1986/1/1

N2 - The electronic structure of the blue bronze A0.30MoO3(A = K, Rb) was examined by performing tight-binding band calculations on a number of model chains and an Moi0O30slab. When normalized to A3Mo10O30(i.e., half the unit cell), the bottom two d-block bands of an Mo10O30slab are partially filled. The Fermi surfaces of these two bands are open along the interchain direction, in agreement with the experimental fact that the blue bronze is a pseudo-one-dimensional metal with good electrical conductivity along the chain direction b. The Fermi surfaces of the two bands are curved due to interactions between adjacent Mo10O32chains, but the curvatures of the Fermi surfaces are opposite for the two bands. Thus the two pieces of the first-band Fermi surface are nested to those of the second-band Fermi surface by a single wave vector qb≃ 0.75b*, which explains why only one charge density wave occurs in the blue bronze. For an Mo10O30slab, the bottom of the third d-block band is calculated to lie above, but very close to, the Fermi level (i.e., 0.012 eV above ef). This feature is responsible for the temperature dependence of qbin the blue bronze, which increases gradually from-0.72b* at room temperature to-0.75b* below the metal-to-semiconductor phase-transition temperature.

AB - The electronic structure of the blue bronze A0.30MoO3(A = K, Rb) was examined by performing tight-binding band calculations on a number of model chains and an Moi0O30slab. When normalized to A3Mo10O30(i.e., half the unit cell), the bottom two d-block bands of an Mo10O30slab are partially filled. The Fermi surfaces of these two bands are open along the interchain direction, in agreement with the experimental fact that the blue bronze is a pseudo-one-dimensional metal with good electrical conductivity along the chain direction b. The Fermi surfaces of the two bands are curved due to interactions between adjacent Mo10O32chains, but the curvatures of the Fermi surfaces are opposite for the two bands. Thus the two pieces of the first-band Fermi surface are nested to those of the second-band Fermi surface by a single wave vector qb≃ 0.75b*, which explains why only one charge density wave occurs in the blue bronze. For an Mo10O30slab, the bottom of the third d-block band is calculated to lie above, but very close to, the Fermi level (i.e., 0.012 eV above ef). This feature is responsible for the temperature dependence of qbin the blue bronze, which increases gradually from-0.72b* at room temperature to-0.75b* below the metal-to-semiconductor phase-transition temperature.

UR - http://www.scopus.com/inward/record.url?scp=33845374796&partnerID=8YFLogxK

U2 - 10.1021/ic00234a028

DO - 10.1021/ic00234a028

M3 - Article

AN - SCOPUS:33845374796

VL - 25

SP - 2424

EP - 2429

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 14

ER -