Structural and vibrational properties of Si clathrates in a generalized tight-binding molecular-dynamics scheme

被引：65

作者：

Menon, M

Richter, E

Subbaswamy, KR

机构：

[1] Department of Physics and Astronomy, University of Kentucky, Lexington

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.56.12290

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and vibrational properties of Si in two fourfold coordinated crystalline structures (clathrates) are studied and compared with those in the diamond structure using a generalized tight-binding molecular-dynamics scheme. The vibrational spectra reported for both clathrates are obtained using quantum methods and contain many interesting features, the most striking being the presence of a gap. Additionally, theoretical Raman spectra for these clathrates are also presented.

引用

收藏

页码：12290 / 12295

页数：6

相关论文

共 27 条

[1] WIDE-BAND-GAP SI IN OPEN FOURFOLD-COORDINATED CLATHRATE STRUCTURES [J].

ADAMS, GB ;

OKEEFFE, M ;

DEMKOV, AA ;

SANKEY, OF ;

HUANG, YM .

PHYSICAL REVIEW B, 1994, 49 (12) :8048-8053

[2] VIBRATIONAL PROPERTIES OF AMORPHOUS SI AND GE [J].

ALBEN, R ;

WEAIRE, D ;

SMITH, JE ;

BRODSKY, MH .

PHYSICAL REVIEW B, 1975, 11 (06) :2271-2296

[3] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].

ANDERSEN, HC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393

[4] THE ORIGIN OF VISIBLE LUMINESCENCE FROM POROUS SILICON - A NEW INTERPRETATION [J].

BRANDT, MS ;

FUCHS, HD ;

STUTZMANN, M ;

WEBER, J ;

CARDONA, M .

SOLID STATE COMMUNICATIONS, 1992, 81 (04) :307-312

[5] OPTICAL-PROPERTIES OF POROUS SILICON - A 1ST-PRINCIPLES STUDY [J].

BUDA, F ;

KOHANOFF, J ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1992, 69 (08) :1272-1275

[6] SILICON QUANTUM WIRE ARRAY FABRICATION BY ELECTROCHEMICAL AND CHEMICAL DISSOLUTION OF WAFERS [J].

CANHAM, LT .

APPLIED PHYSICS LETTERS, 1990, 57 (10) :1046-1048

[7]

Cros C., 1970, J SOLID STATE CHEM, V2, P570, DOI DOI 10.1016/0022-4596(70)90053-8

[8] VISIBLE-LIGHT EMISSION DUE TO QUANTUM SIZE EFFECTS IN HIGHLY POROUS CRYSTALLINE SILICON [J].

CULLIS, AG ;

CANHAM, LT .

NATURE, 1991, 353 (6342) :335-338

[9] Expanded-volume phases of silicon: Zeolites without oxygen [J].

Demkov, AA ;

Windl, W ;

Sankey, OF .

PHYSICAL REVIEW B, 1996, 53 (17) :11288-11291

[10] THEORETICAL INVESTIGATION OF ALKALI-METAL DOPING IN SI CLATHRATES [J].

DEMKOV, AA ;

SANKEY, OF ;

SCHMIDT, KE ;

ADAMS, GB ;

OKEEFFE, M .

PHYSICAL REVIEW B, 1994, 50 (23) :17001-17008