Ab initio calculations of the wolframite MnWO4 under high pressure

被引：13

作者：

Lopez-Moreno, S. ^{[2
]}

Romero, A. H. ^{[2
]}

Rodriguez-Hernandez, P. ^{[1
]}

Munoz, A. ^{[1
]}

机构：

[1] Univ La Laguna, MALTA Consolider Team, Inst Mat & Nanotecnol, Tenerife 38205, Spain

[2] CINVESTAV Queretaro, Queretaro, Mexico

来源：

HIGH PRESSURE RESEARCH | 2009年 / 29卷 / 04期

关键词：

ab initio; wolframite structure; MnWO4; high pressure; AUGMENTED-WAVE METHOD;

D O I：

10.1080/08957950903438481

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ab initio calculations, based on the density functional theory, of the structural properties of MnWO4 wolframite compound are reported. We obtain the equilibrium volume from an equation of state with the anti-ferromagnetic (AF) and ferromagnetic configurations, AF being the lowest energy state, and the structural properties of the wolframite structure at zero pressure are obtained. We also study the wolframite structure up to a pressure of 31GPa, and the pressure evolution of structural parameters is found to be in good agreement with the available experimental data.

引用

页码：578 / 581

页数：4

共 11 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[2] Diode-pumped, self-stimulating, passively Q-switched Nd3+:PbWO4 Raman laser [J].

Chen, WB ;

Inagawa, Y ;

Omatsu, T ;

Tateda, M ;

Takeuchi, N ;

Usuki, Y .

OPTICS COMMUNICATIONS, 2001, 194 (4-6) :401-407

[3] High-pressure structural study of the scheelite tungstates CaWO4 and SrWO4 -: art. no. 174106 [J].

Errandonea, D ;

Pellicer-Porres, J ;

Manjón, FJ ;

Segura, A ;

Ferrer-Roca, C ;

Kumar, RS ;

Tschauner, O ;

Rodríguez-Hernández, P ;

López-Solano, J ;

Radescu, S ;

Mujica, A ;

Muñoz, A ;

Aquilanti, G .

PHYSICAL REVIEW B, 2005, 72 (17)

[4] Combined Raman scattering and ab initio investigation of pressure-induced structural phase transitions in the scintillator ZnWO4 [J].

Errandonea, D. ;

Manjon, F. J. ;

Garro, N. ;

Rodriguez-Hernandez, P. ;

Radescu, S. ;

Mujica, A. ;

Munoz, A. ;

Tu, C. Y. .

PHYSICAL REVIEW B, 2008, 78 (05)

[5] Pressure effects on the structural and electronic properties of ABX4 scintillating crystals [J].

Errandonea, Daniel ;

Javier Manjon, Francisco .

PROGRESS IN MATERIALS SCIENCE, 2008, 53 (04) :711-773

[6] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[7] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[8] THE CRYSTAL-STRUCTURE OF WOLFRAMITE TYPE TUNGSTATES AT HIGH-PRESSURE [J].

MACAVEI, J ;

SCHULZ, H .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1993, 207 :193-208

[9]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

[10] The compressibility of media under extreme pressures [J].

Murnaghan, FD .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 :244-247

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