Pressure induced phase transition of ZrN and HfN: a first principles study

被引：19

作者：

AsviniMeenaatci, A. T. ^{[1
]}

Rajeswarapalanichamy, R. ^{[1
]}

Iyakutti, K. ^{[2
]}

机构：

[1] N M S S Vellaichamy Nadar Coll, Dept Phys, Madurai 625019, Tamil Nadu, India

[2] SRM Univ, Dept Phys & Nanotechnol, Chennai 603203, Tamil Nadu, India

来源：

JOURNAL OF ATOMIC AND MOLECULAR SCIENCES | 2013年 / 4卷 / 04期

关键词：

electronic structure; elastic properties; structural phase transitions; superconducting transition temperature;

D O I：

10.4208/jams.121012.012013a

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The structural, elastic, and electronic properties of zirconium nitride (ZrN) and hafnium nitride (HfN) are investigated by first principles calculation with density functional theory. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure induced structural phase transition from B1 to B2 phase is predicted. The estimated superconducting transition temperature (T-c) of ZrN and HfN are 9.17 K and 8.66 K respectively. As pressure increases the superconducting transition temperature also increases.

引用

页码：321 / 335

页数：15

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