Calculation of the electronic structure of the vanadium dioxide VO2 in the monoclinic low-temperature phase M1 using the generalized transition state method

被引：6

作者：

Kozhevnikov, A. V. ^{[1
]}

Anisimov, V. I. ^{[1
]}

Korotin, M. A. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Met Phys, Ural Div, R-620041 Ekaterinburg, Russia

来源：

PHYSICS OF METALS AND METALLOGRAPHY | 2007年 / 104卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1134/S0031918X07090013

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

It is known that the ground state of the vanadium dioxide in the low-temperature monoclinic phase M (1) is a nonmagnetic insulator. The calculations in the local-density approximation (LDA) predict the metallic nonmagnetic state, whereas the calculations in terms of the LDA + U approach (local-density approximation with explicit allowance for on-site Coulomb correlations U) predict the insulating antiferromagnetic state. In terms of the method of generalized transition state, the nonmagnetic insulating state of VO2 in the M (1) phase with a band gap of 0.3 eV has been reproduced for the first time.

引用

页码：215 / 220

页数：6

共 29 条

[21] A Novel Reconfigurable CMOS Compatible Ka Band Bandstop Structure Using Split-Ring Resonators and Vanadium Dioxide (VO2) Phase Change Switches
Muller, Andrei A.
Khadar, Riyaz Abdul
Casu, Emanuele A.
Krammer, Anna
Cavalleri, Matteo
Schuler, Andreas
Zhang, Junrui
Ionescu, Adrian M.
2019 IEEE MTT-S INTERNATIONAL MICROWAVE SYMPOSIUM (IMS), 2019, : 865 - 868
[22] The novel preparation method of thermochromic VO2 films with a low phase transition temperature by thermal oxidation of V-Mo cosputtered alloy films
Zhu, Maodong
Zhang, Dongping
Qi, Hongji
CERAMICS INTERNATIONAL, 2023, 49 (08) : 11803 - 11812
[23] Crystal structure of the low-temperature form and evolution during the phase transition of the electronic properties of a mixed-valence vanadium oxide inserting quinuclidinium cations
Riou, D
Roubeau, O
Bouhedja, L
Livage, J
Férey, G
CHEMISTRY OF MATERIALS, 2000, 12 (01) : 67 - 72
[24] Electronic structure and Phase Stability of low-temperature Ba(Fe1-xNix)2As2 Superconductor
Kamaruddin, K. H.
Zabidi, N. A.
Rosli, Ahmad Nazrul
Yahya, Muhd Zu Azhan
Taib, Mohamad Fariz Mohamad
PROCEEDING OF THE 4TH INTERNATIONAL CONFERENCE OF FUNDAMENTAL AND APPLIED SCIENCES 2016 (ICFAS2016), 2016, 1787
[25] Stabilization of the VO2(M2) Phase and Change in Lattice Parameters at the Phase Transition Temperature of W X V1-X O2 Thin Films
Boontan, Artitsupa
Barimah, Eric Kumi
Steenson, Paul
Jose, Gin
ACS APPLIED MATERIALS & INTERFACES, 2023, 15 (44) : 51606 - 51616
[26] GROUND-STATE SPLITTING AND STRUCTURE OF THE 1, 2, 3 TRIFLUOROBENZENE RADICAL CATION FROM LOW-TEMPERATURE GAS-PHASE AND MATRIX SPECTRA
BONDYBEY, VE
ENGLISH, JH
MILLER, TA
JOURNAL OF MOLECULAR SPECTROSCOPY, 1981, 90 (02) : 592 - 595
[27] RELATIONSHIP BETWEEN THE STRUCTURAL TRANSITIONS AND THE LOW-TEMPERATURE ELECTRONIC-STATE OF (LA, ND)2-XMXCUO4 (M=BA, SR X-SIMILAR-TO-1/8)
YAMADA, J
SERA, M
SATO, M
TAKAYAMA, T
TAKATA, M
SAKATA, M
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1994, 63 (06) : 2314 - 2323
[28] STRUCTURE AND NATURE OF THE LOW-TEMPERATURE PHASE-TRANSITION IN M3H(XO4)2-TYPE CRYSTALS WITH A ZERO-DIMENSIONAL H-BOND NETWORK
ICHIKAWA, M
GUSTAFSSON, T
OLOVSSON, I
JOURNAL OF MOLECULAR STRUCTURE, 1994, 321 (1-2) : 21 - 33
[29] LOW-TEMPERATURE MAGNETIC PHASE-TRANSITION IN YBA2(CU1-XFEX)3O7+DELTA(0.15-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-0.30) ACCOMPANIED BY A CHANGE IN THE ELECTRONIC-STRUCTURE OF FE ATOMS
LYUBUTIN, IS
TERZIEV, VG
DMITRIEVA, TV
SHAPIRO, AY
FIZIKA TVERDOGO TELA, 1992, 34 (05): : 1482 - 1485

← 1 2 3 →