Elastic properties and phase stability of AgBr under pressure

被引：35
作者：
Jochym, PT [1 ]
Parlinski, K [1 ]
机构：
[1] Inst Nucl Phys, PL-31342 Krakow, Poland
来源：
PHYSICAL REVIEW B | 2002年 / 65卷 / 02期
关键词：
D O I：
10.1103/PhysRevB.65.024106
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Ab initio calculations have been used to derive the elastic constants, equation of state and free energy of NaCl-, KOH-, and CsCl-type structures of AgBr. The elastic constants have been derived by the stress-strain relation. The shear elastic constants C-44 has proven to be exceptionally soft. We have found that at temperature T = 0 the phase transition from the low pressure NaCl-type to the high-pressure CsCl-type structure goes over a monoclinic KOH-type structure. The free energy comparison indicates that the monoclinic phase ranges from 8 to 35 GPa.
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页码：1 / 6
页数：6
相关论文
共 25 条
[1]  
BASSETT WA, 1965, AM MINERAL, V50, P1576
[2]  
Bridgman P. W., 1945, P AM ACAD ARTS SCI, V76, P1
[3]   The compression of 46 substances to 50,000 kg/cm(2) [J].
Bridgman, PW .
PROCEEDINGS OF THE AMERICAN ACADEMY OF ARTS AND SCIENCES, 1940, 74 (1/7) :21-51
[4]   HIGH-PRESSURE PHASE-TRANSITIONS IN DIAMOND AND ZINCBLENDE SEMICONDUCTORS [J].
CHELIKOWSKY, JR .
PHYSICAL REVIEW B, 1987, 35 (03) :1174-1180
[5]   ELASTIC AND PIEZOELECTRIC CONSTANTS OF SILVER-IODIDE - STUDY OF A MATERIAL AT COVALENT-IONIC PHASE-TRANSITION [J].
FJELDLY, TA ;
HANSON, RC .
PHYSICAL REVIEW B, 1974, 10 (08) :3569-3577
[6]   Influence of gradient corrections on the bulk and surface properties of TiO2 and SnO2 [J].
Goniakowski, J ;
Holender, JM ;
Kantorovich, LN ;
Gillan, MJ ;
White, JA .
PHYSICAL REVIEW B, 1996, 53 (03) :957-960
[7]   PRESSURE-INDUCED PHASE-TRANSITIONS IN SILVER-HALIDES [J].
GUPTA, DC ;
SINGH, RK .
PHYSICAL REVIEW B, 1991, 43 (13) :11185-11189
[8]   Pressure-induced phase transitions in AgCl, AgBr, and AgI [J].
Hull, S ;
Keen, DA .
PHYSICAL REVIEW B, 1999, 59 (02) :750-761
[9]   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
[10]   Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50
123