Ab-initio investigation of crystal structure and pressure induced phase transition in ThO2 and PuO2

被引：5
|
作者：
Singh, Shilpa [1 ,2 ]
Sonvane, Yogesh [3 ]
Nekrasov, K. A. [4 ,5 ]
Boyarchenkov, A. S. [4 ]
Kupryazhkin, A. Ya [4 ]
Gajjar, P. N. [2 ]
Gupta, Sanjeev K. [1 ]
机构：
[1] St Xaviers Coll, Dept Phys & Elect, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India
[2] Gujarat Univ, Univ Sch Sci, Dept Phys, Ahmadabad 380009, Gujarat, India
[3] SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India
[4] Ural Fed Univ, Ekaterinburg 620002, Russia
[5] Russian Acad Sci, Inst High Temp Electrochem, Ural Branch, Ekaterinburg 620002, Russia
来源：
MATERIALS TODAY COMMUNICATIONS | 2021年 / 28卷
基金：
俄罗斯基础研究基金会;
关键词：
Actinide dioxides; Crystal structure; Phase transition; Equation of state; Density of states; OPTICAL-PROPERTIES; STATE; 1ST-PRINCIPLES; FLUORITE; BEHAVIOR; DIOXIDE; UO2;
D O I：
10.1016/j.mtcomm.2021.102579
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have investigated the crystal structure, phase transition and electronic properties of ThO2 and PuO2 using density functional theory (DFT). The lattice parameters of cubic ThO2 and PuO2 are found to be 5.62 angstrom and 5.48 angstrom, respectively. At higher pressure, AnO(2) (An = Th, Pu) shows a transition from fluorite (cubic) to cotunnite (orthorhombic) structure at 26.6 GPa with 6.08% collapse in volume for ThO2 and 43.5 GPa with 7.22% collapse in volume for PuO2. Cubic ThO2 and PuO2 show indirect band-gap of 4.32 eV and 2.46 eV respectively. Orthorhombic ThO2 shows a direct band-gap of 3.57 eV while cotunnite PuO2 also has an indirect band-gap of 1.21 eV. The band-gap decreases in cotunnite structure as compared to the cubic structure for both oxides. With an increase in pressure, the band-gap and covalent characteristic increase in cubic AnO(2).
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收藏
页数：8
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