๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

First-principles study on electronic structure and elastic properties of hexagonal Zr2Sc

โœ Scribed by Wenxia Feng; Shouxin Cui; Haiquan Hu; Peng Feng; Ziye Zheng; Yongxin Guo; Zizheng Gong

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
614 KB
Volume
405
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.

โœฆ Synopsis

An investigation into the equation of state (EOS), electronic and elastic properties of Zr 2 SC has been conducted by first-principles pseudopotential calculations. The calculated EOS is well consistent with the recent experimental reports. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of Zr 2 SC. From the variations of elastic constants with pressure, we find that hexagonal Zr 2 SC is most stable in the pressure range from 0 to 100 GPa, which is consistent with the experimental observations. The strong hybridization of Zr 4d states, S 3p states and C 2p states and the presence of pseudogap stabilize the structure of Zr 2 SC. By analyzing the ratio between the bulk and shear moduli, we conclude that Zr 2 SC is brittle in nature. The mechanism of brittleness of Zr 2 SC originated from the large value of Zr atom occupying the internal parameter z.

๐Ÿ“œ SIMILAR VOLUMES

First-principles study of structural, el
First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3
โœ Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 244 KB

The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO 3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO 3 has been con

First-principles study of electronic str
First-principles study of electronic structure and magnetic properties of
โœ Lang Sun; Guangshe Li; Wendan Cheng; Liping Li ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 613 KB

Electronic structures of Mg 1-x Cr x O (x = 0, 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U. Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near th

First-principles study of structural, el
First-principles study of structural, electronic and elastic properties of diboride of vanadium
โœ Xuechao Zhou; Haiqian Zhang; Chuanwei Cheng; Junshan Gao; Guoyue Xu; Yingying Li ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 501 KB

We have performed first-principles study on the bonding nature, elastic property and hardness of vanadium diboride (VB 2 ). The nature of chemical bonding can be recognized as a combination of covalent, ionic and metallic bonds from their electronic structures. Density of state, valence charge densi

First-principles study of structural, el
First-principles study of structural, electronic and elastic properties of single crystal CuZr
โœ Shouxin Cui; Xiaoguang Xiao; Haiquan Hu; Zengtao Lv; Guiqing Zhang; Zizheng Gong ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 190 KB

Investigations into the structural, electronic and elastic properties of intermetallic CuZr compound had been conducted by the plane-wave pseudopotential method. The calculated lattice constant was consistent well with the experimental value. The absence of band gap and finite value of the density o