Role of N defects in paramagnetic CrN at finite temperatures from first principles

被引:34
作者
Mozafari, E. [1 ]
Alling, B. [1 ]
Steneteg, P. [1 ]
Abrikosov, Igor A. [1 ,2 ,3 ]
机构
[1] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden
[2] NUST MISIS, Mat Modeling & Dev Lab, Moscow 119049, Russia
[3] Tomsk State Univ, LOCOMAS Lab, Tomsk 634050, Russia
基金
瑞典研究理事会;
关键词
NITRIDE THIN-FILMS; ELECTRONIC-PROPERTIES; MOLECULAR-DYNAMICS; BULK MODULUS; TRANSITION; MAGNETISM; STABILITY; COATINGS; METALS; NICKEL;
D O I
10.1103/PhysRevB.91.094101
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid-state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these effects are particularly large due to a strong magnetolattice coupling and a tendency for deviations from the nominal 1: 1 stoichiometry. In this work, we present a first-principles study of nitrogen vacancies and nitrogen interstitials in CrN at elevated temperature. We report on formation energetics, the geometry of interstitial nitrogen dimers, and the impact on the electronic structure caused by the defects. We find a vacancy formation energy of 2.28 eV with a small effect of temperature, i.e., a formation energy for N interstitial in the form of a < 111 > -oriented split bond of 3.77 eV with an increase to 3.97 at 1000 K. Vacancies are found to add three electrons, while split-bond interstitial adds one electron to the conduction band. The band gap of defect-free CrN is smeared out due to vibrations, although it is difficult to draw a conclusion about the exact temperature at which the band gap closes from our calculations. However, it is clear that at 900 K there is a nonzero density of electronic states at the Fermi level. At 300 K, our results indicate a border case where the band gap is about to close.
引用
收藏
页数:9
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