Ab-initio study of the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc)

Iyigor A.; Ozduran M.; Usnsal M.; Ornek O.; Arikan N.

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Ab-initio study of the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc)

机译：AB-Initio对HFX的结构，电子，弹性和振动性质的研究（X = RH，Ru和Tc）

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The structural, elastic, electronic and phonon properties of HfX (X = Rh, Ru and Tc) in the caesium-chloride phase have been investigated using the density functional theory within the generalized gradient approximation. The optimized lattice constant (a(0)), bulk modulus (B) and the elastic constants (C-ij) are evaluated. The results are in a good agreement with the available experimental and theoretical data in the literature. Electronic band structures and densities of states have been derived for these compounds. The present band structure calculations indicate that the phases of caesium-chloride HfX (X = Rh, Ru and Tc) compounds are metals. Phonon dispersion curves and their corresponding total and projected density of states have been obtained using the direct method. The phonon spectra suggest that these compounds are dynamically stable in the caesium-chloride phase.

机译：在广义梯度近似下，利用密度泛函理论研究了氯化铯相中HfX（X=Rh，Ru和Tc）的结构、弹性、电子和声子性质。计算了优化后的晶格常数（a（0））、体积模量（B）和弹性常数（C-ij）。结果与文献中的实验和理论数据吻合良好。导出了这些化合物的电子能带结构和态密度。目前的能带结构计算表明，氯化铯HfX（X=Rh，Ru和Tc）化合物的相为金属。用直接法得到了声子色散曲线及其对应的总态密度和投影态密度。声子谱表明这些化合物在氯化铯相中是动态稳定的。

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来源
《Philosophical Magazine Letters》 |2017年第3期|共8页
作者
Iyigor A.; Ozduran M.; Usnsal M.; Ornek O.; Arikan N.;
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作者单位

Ahi Evran Univ Merkezi Arastirma Uygulama Lab Bagbasi Kirsehir Turkey;

Ahi Evran Univ Fen Edebiyat Fak Fizik Bolumu Bagbasi Kirsehir Turkey;

Ahi Evran Univ Fen Edebiyat Fak Fizik Bolumu Bagbasi Kirsehir Turkey;

Ahi Evran Univ Muhendisl Mimarl Fak Met Malzeme Muhendisligi Bolomu Bagbasi Kirsehir Turkey;

Ahi Evran Univ Egitim Fak Matemat Fen Bilgisi Egitimi Bolomu Kirsehir Turkey;

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原文格式 PDF
正文语种 eng
中图分类物理学;
关键词
Ab initio; electronic band structure; DFT; elastic constants; phonon;

机译：AB Initio;电子乐队结构;DFT;弹性常数;声子;

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Ab-initio study of the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc)

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