First principles calculations of the vibrational properties of icosahedral solid boron oxygen B_(12)O_2

Wang B.; Fan Z.; Zhou Q.; Xu X.; Feng M.; Cao X.; Wang Y.

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First principles calculations of the vibrational properties of icosahedral solid boron oxygen B_(12)O_2

机译：二十面体固体硼氧B_（12）O_2振动特性的第一性原理计算

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In this paper, the geometrical structure and vibrational properties of icosahedral solid boron oxygen B_(12)O_2 have been calculated using first principles calculations. The symmetry of crystal vibration modes at the center of Brillouin zone is analyzed based on our numeric results and structure symmetry. The calculated results are compared with available experimental investigations.

机译：本文利用第一性原理计算了二十面体固态硼氧B_（12）O_2的几何结构和振动性质。根据我们的数值结果和结构对称性，分析了布里渊区中心的晶体振动模式的对称性。将计算结果与可用的实验研究进行比较。

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《Physica, B. Condensed Matter》 |2011年第2期|共7页
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Wang B.; Fan Z.; Zhou Q.; Xu X.; Feng M.; Cao X.; Wang Y.;
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正文语种 eng
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B_(12)O_2; First principles calculation; Phonon; First principles calculation; Phonon;

机译：B_（12）O_2;第一性原理计算;Phonon;第一性原理计算;Phonon;

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1. First principles calculations of the vibrational properties of icosahedral solid boron oxygen B_(12)O_2 [J] . Wang B., Fan Z., Zhou Q., Physica, B. Condensed Matter . 2011,第2期

机译：二十面体固体硼氧B_（12）O_2振动特性的第一性原理计算
2. Lattice vibrations of the icosahedral solid boron arsenide, B_(12)As_2 [J] . Charles L. Beckel, Ning Lu, Bart Abbott, Inorganica Chimica Acta . 1999,第1a2期

机译：二十面体固态砷化硼B_（12）As_2的晶格振动
3. Thermodynamic consideration and ground-state search of icosahedral boron subselenide B_(12)(B_(1-x)Se_x)_2 from a first-principles cluster expansion [J] . A. Ektarawong Physical review. B, Condensed Matter And Materals Physics . 2018,第17期

机译：二十面体次硒化硼B_（12）（B_（1-x）Se_x）_2的热力学考虑和基态搜索
4. Thermal Conductivity and Thermoelectric Properties of Novel Rare Earth Boron-Rich Cluster Compounds; Discovery of First Undoped n-type B_(12) Icosahedral Compound [C] . Takao Mori, Materials Research Society(MRS)(US) Symposium on Materials and Technologies for Direct Thermal-to-Electric Energy Conversion . 2006

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5. Vibrational Properties of Materials from First-Principles Calculations [D] . Sheremetyeva, Natalya . 2019

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First principles calculations of the vibrational properties of icosahedral solid boron oxygen B_(12)O_2

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