Quantum Monte Carlo study of high-pressure cubic TiO2

被引：27

作者：

Abbasnejad, M. ^{[1
,2
]}

Shojaee, E. ^{[1
]}

Mohammadizadeh, M. R. ^{[1
]}

Alaei, M. ^{[3
]}

Maezono, Ryo ^{[2
]}

机构：

[1] Univ Tehran, Dept Phys, SRL, Tehran, Iran

[2] JAIST, Sch Informat Sci, Nomi, Ishikawa 9231292, Japan

[3] Isfahan Univ Technol, Dept Phys, Esfahan 8415683111, Iran

来源：

APPLIED PHYSICS LETTERS | 2012年 / 100卷 / 26期

关键词：

HARTREE-FOCK PSEUDOPOTENTIALS; MANY-BODY SIMULATIONS; GRADIENT CORRECTIONS; TITANIUM-DIOXIDE; LATTICE-DYNAMICS; RUTILE TIO2; SYSTEMS; POLYMORPHS; PRINCIPLES; BEHAVIOR;

D O I：

10.1063/1.4730608

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have studied the high-pressure cubic fluorite polymorph of TiO2 (c-TiO2) using the diffusion Monte Carlo (DMC) method. The estimated bulk modulus is within the range reported previously in density functional studies, high, but does not rival that of diamond. The calculated excitation energies within DMC are consistent with the results of GW approximation. The infrared frequency of c-TiO2, obtained via the frozen phonon method within DMC, shows non-negligible anharmonicity. This suggests that c-TiO2 might be stabilized if this anharmonicity is considered. Our DMC results could help to establish more accurate results for c-TiO2 compared with the widely-scattered mean-field results. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730608]

引用

页数：4

共 56 条

[1] Structural, electronic, and dynamical properties of Pca21-TiO2 by first principles [J].

Abbasnejad, M. ;

Mohammadizadeh, M. R. ;

Maezono, R. .

EPL, 2012, 97 (05)

[2] The influence of generalized gradient corrections on the structural and electronic properties of tellurium [J].

Akbarzadeh, H ;

Mohammadizadeh, MR .

COMPUTATIONAL MATERIALS SCIENCE, 1997, 8 (04) :335-340

[3] Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101 [J].

Alfè, D ;

Gillan, MJ .

PHYSICAL REVIEW B, 2004, 70 (16) :1-4

[4]

Anpo M, 2010, NANOSTRUCT SCI TECHN, P1, DOI 10.1007/978-0-387-48444-0

[5] THE ROLE OF THE SURFACE INTERMEDIATES IN THE PHOTOELECTROCHEMICAL BEHAVIOR OF ANATASE AND RUTILE TIO2 [J].

AUGUSTYNSKI, J .

ELECTROCHIMICA ACTA, 1993, 38 (01) :43-46

[6] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS [J].

BIRCH, F .

PHYSICAL REVIEW, 1947, 71 (11) :809-824

[7]

Blaha P., 2001, CALCULATING CRYST PR, V60

[8] STRUCTURAL ELECTRONIC RELATIONSHIPS IN INORGANIC SOLIDS - POWDER NEUTRON-DIFFRACTION STUDIES OF THE RUTILE AND ANATASE POLYMORPHS OF TITANIUM-DIOXIDE AT 15 AND 295-K [J].

BURDETT, JK ;

HUGHBANKS, T ;

MILLER, GJ ;

RICHARDSON, JW ;

SMITH, JV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (12) :3639-3646

[9] Beyond the locality approximation in the standard diffusion Monte Carlo method [J].

Casula, Michele .

PHYSICAL REVIEW B, 2006, 74 (16)

[10] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

← 1 2 3 4 5 6 →