First-principles calculation and experimental investigation of lattice dynamics in the rare-earth pyrochlores R2Ti2O7 (R = Tb, Dy, Ho)

被引：28

作者：

Ruminy, M. ^{[1
]}

Nunez Valdez, M. ^{[2
,13
]}

Wehinger, B. ^{[1
,3
]}

Bosak, A. ^{[4
]}

Adroja, D. T. ^{[5
,6
]}

Stuhr, U. ^{[1
]}

Iida, K. ^{[7
]}

Kamazawa, K. ^{[7
]}

Pomjakushina, E. ^{[8
]}

Prabakharan, D. ^{[9
]}

Haas, M. K. ^{[10
,14
]}

Bovo, L. ^{[11
]}

Sheptyakov, D. ^{[1
]}

Cervellino, A. ^{[12
]}

Cava, R. J. ^{[10
]}

Kenzelmann, M. ^{[8
]}

Spaldin, N. A. ^{[2
]}

Fennell, T. ^{[1
]}

机构：

[1] Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland

[2] ETH, Mat Theory, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland

[3] Univ Geneva, Dept Quantum Matter Phys, 24 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland

[4] ESRF European Synchrotron, CS40220, F-38043 Grenoble 9, France

[5] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[6] Univ Johannesburg, Dept Phys, Highly Correlated Elect Grp, POB 524, ZA-2006 Auckland Pk, South Africa

[7] CROSS, Tokai, Ibaraki 3191106, Japan

[8] Paul Scherrer Inst, Lab Sci Dev & Novel Mat, CH-5232 Villigen, Switzerland

[9] Univ Oxford, Dept Phys, Clarendon Lab, Parks Rd, Oxford OX1 3PU, England

[10] Princeton Univ, Dept Chem, Princeton, NJ 08540 USA

[11] UCL, London Ctr Nanotechnol, 17-19 Gordon St, London WC1H 0AH, England

[12] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland

[13] Moscow Inst Phys & Technol, Dolgoprudnyi, Moscow Region, Russia

[14] Air Prod & Chem Inc, 7201 Hamilton Blvd, Allentown, PA 18195 USA

来源：

PHYSICAL REVIEW B | 2016年 / 93卷 / 21期

基金：

瑞士国家科学基金会; 英国工程与自然科学研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; SPIN ICE; THERMAL-CONDUCTIVITY; 1ST PRINCIPLES; BASIS-SET; TITANATES; SPECTROMETER; RESOLUTION; ZIRCONATE;

D O I：

10.1103/PhysRevB.93.214308

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a model of the lattice dynamics of the rare-earth titanate pyrochlores R2Ti2O7 (R = Tb, Dy, Ho), which are important materials in the study of frustrated magnetism. The phonon modes are obtained by density functional calculations, and these predictions are verified by comparison with scattering experiments. Single crystal inelastic neutron scattering is used to measure acoustic phonons along high symmetry directions for R = Tb, Ho; single crystal inelastic x-ray scattering is used to measure numerous optical modes throughout the Brillouin zone for R = Ho; and powder inelastic neutron scattering is used to estimate the phonon density of states for R = Tb, Dy, Ho. Good agreement between the calculations and all measurements is obtained, allowing confident assignment of the energies and symmetries of the phonons in these materials under ambient conditions. Knowledge of the phonon spectrum is important for understanding spin-lattice interactions, and can be expected to be transferred readily to other members of the series to guide the search for unconventional magnetic excitations.

引用

页数：13

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