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首页> 外文期刊>Physica, B. Condensed Matter >Structural, elastic, and electronic properties of orthorhombic NH _3BH _3: An ab initio study
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Structural, elastic, and electronic properties of orthorhombic NH _3BH _3: An ab initio study

机译：斜方NH _3BH _3的结构，弹性和电子性质：从头算研究

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摘要

At the generalized gradient approximation (GGA), the elastic constants of the orthorhombic phase of NH _3BH _3 were calculated with plane-wave pseudo-potential method. Our calculation showed that the orthorhombic phase NH _3BH _3 is a loose and brittle material, as well as hard to be deformed, also we calculated the elastic anisotropies and the Debye temperatures from the elastic constants. And from the band structure and density of state (DOS), we concluded that NH _3BH _3 is a wide-gap semiconductor and the band gap is almost 6.0 eV. The bonds between N atoms and H atoms show a strong covalent characteristic, B atoms and H atoms form ironic bonds, and so as to the BN bonds. Electrons from the B atoms are absorbed by the H atoms around the B atoms, and the H atoms display electronegativity.
机译：在广义梯度近似法（GGA）下，采用平面波拟势法计算了NH _3BH _3正交相的弹性常数。我们的计算表明，正交相NH _3BH _3是一种疏松脆性的材料，并且不易变形，并且我们还根据弹性常数计算了弹性各向异性和德拜温度。从能带结构和状态密度（DOS）可以得出结论，NH _3BH _3是一种宽禁带半导体，带隙几乎为6.0 eV。 N原子与H原子之间的键表现出很强的共价特性，B原子与H原子形成铁键，从而与BN键形成铁键。来自B原子的电子被B原子周围的H原子吸收，并且H原子显示出电负性。

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