NEUTRON-SCATTERING AND AB-INITIO MOLECULAR-DYNAMICS STUDY OF VIBRATIONS IN GLASSY GESE2

被引：47

作者：

CAPPELLETTI, RL ^{[1
]}

COBB, M ^{[1
]}

DRABOLD, DA ^{[1
]}

KAMITAKAHARA, WA ^{[1
]}

机构：

[1] NATL INST STAND & TECHNOL,DIV REACTOR RADIAT,GAITHERSBURG,MD 20899

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.52.9133

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The dynamics of glassy GeSe2 have been investigated through a combined experimental and theoretical approach. Particular attention was devoted to vibrational modes with energies around 25 meV (200 cm(-1)), with regard to the interpretation of features (A(1) and A(1c)) observed by Raman spectroscopy. Ab initio local-density-functional molecular-dynamics calculations have been carried out for a 63-atom model with periodic boundary conditions. The results are in good agreement with time-of-flight inelastic-neutron-scattering measurements of the vibrational density of states and of the dynamic structure factor of GeSe2. The motions associated with the A(1c) band are shown to be dominated by breathing motions of edge-sharing Se-4 tetrahedra around Ge atoms. There is also a substantial contribution from modes localized on network defects.

引用

页码：9133 / 9136

页数：4

共 17 条

[1] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690

[2] MICROSCOPIC ORIGIN OF THE COMPANION A1 RAMAN LINE IN GLASSY GE(S,SE)2 [J].

BRIDENBAUGH, PM ;

ESPINOSA, GP ;

GRIFFITHS, JE ;

PHILLIPS, JC ;

REMEIKA, JP .

PHYSICAL REVIEW B, 1979, 20 (10) :4140-4144

[3]

COBB MG, UNPUB

[4]

ELLIOT SR, 1990, PHYSICS AMORPHOUS MA, P201

[5] ASSIGNMENT OF THE COMPANION-A1C LINE IN GEX(S,SE)1-X GLASSES [J].

GRIFFITHS, JE ;

PHILLIPS, JC ;

ESPINOSA, GP ;

REMEIKA, JP ;

BRIDENBAUGH, PM .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1984, 122 (01) :K11-K15

[6] VIBRATIONAL DENSITIES OF STATES AND NETWORK RIGIDITY IN CHALCOGENIDE GLASSES [J].

KAMITAKAHARA, WA ;

CAPPELLETTI, RL ;

BOOLCHAND, P ;

HALFPAP, B ;

GOMPF, F ;

NEUMANN, DA ;

MUTKA, H .

PHYSICAL REVIEW B, 1991, 44 (01) :94-100

[7] CONFIGURATIONS OF A CHEMICALLY ORDERED CONTINUOUS RANDOM NETWORK TO DESCRIBE THE STRUCTURE OF GESE2 GLASS [J].

NEMANICH, RJ ;

GALEENER, FL ;

MIKKELSEN, JC ;

CONNELL, GAN ;

ETHERINGTON, G ;

WRIGHT, AC ;

SINCLAIR, RN .

PHYSICA B & C, 1983, 117 (MAR) :959-961

[8]

OTTO F, 1991, B AM PHYS SOC, V36, P924

[9] EVIDENCE OF DISTINCT STRUCTURAL CLUSTERS IN AMORPHOUS GE1-XSNXSE2 [J].

PETERS, MJ ;

MCNEIL, LE .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 1992, 139 (03) :231-238

[10] TOPOLOGY OF COVALENT NON-CRYSTALLINE SOLIDS .2. MEDIUM-RANGE ORDER IN CHALCOGENIDE ALLOYS AND A-SI(GE) [J].

PHILLIPS, JC .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 1981, 43 (01) :37-77

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