Quartz like phases in CO2 at very high pressure from ab initio simulations

被引：0

作者：

Ahuja, R ^{[1
]}

Holm, B ^{[1
]}

Belonoshko, AB ^{[1
]}

Johansson, B ^{[1
]}

机构：

[1] Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

来源：

FRONTIERS OF HIGH PRESSURE RESEARCH II: APPLICATION OF HIGH PRESSURE TO LOW-DIMENSIONAL NOVEL ELECTRONIC MATERIALS | 2001年 / 48卷

关键词：

FPLMTO calculations; CO2; high pressure; hardness;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report on a full potential linear muffin-tin orbital (FPLMTO) as well as pseudopotential calculation of the electronic structure of CO2 at ambient conditions as well as under high pressure. The calculations support the experimentally observed pressure induced phase transition. We have also calculated the bulk modulus of different high pressure phases. At even higher pressures, we predict the transition to a very hard phase of the Stishovite type.

引用

页码：189 / 200

页数：12

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