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First-principles LDA plus U and GGA plus U study of neptunium dioxide

文献类型：期刊论文

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作者Wang BT (Wang Bao-Tian); Shi HL (Shi Hongliang); Li WD (Li Weidong); Zhang P (Zhang Ping); Zhang, P, Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. E-mail Address: zhang_ping@iapcm.ac.cn
刊名physical review b ; PHYSICAL REVIEW B
出版日期2010 ; 2010
卷号81期号:4页码:art. no. 045119
关键词GENERALIZED GRADIENT APPROXIMATION Generalized Gradient Approximation Structural Stability Oxides STRUCTURAL STABILITY OXIDES
通讯作者zhang, p, inst appl phys & computat math, lcp, pob 8009, beijing 100088, peoples r china. e-mail address: zhang_ping@iapcm.ac.cn
合作状况其它
英文摘要we have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon-dispersion curves of npo2. the local-density approximation+u and the generalized gradient approximation+u formalisms have been used to account for the strong on-site coulomb repulsion among the localized np 5f electrons. by choosing the hubbard u parameter around 4 ev, the orbital occupancy characters of np 5f and o 2p are in good agreement with recent experiments [a. seibert, t. gouder, and f. huber, j. nucl. mater. 389, 470 (2009)]. comparing to our previous study of tho2, we note that stronger covalency exists in npo2 due to the more localization behavior of 5f electrons of np in line with the localization-delocalization trend exhibited by the actinides series.; We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon-dispersion curves of NpO2. The local-density approximation+U and the generalized gradient approximation+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np 5f electrons. By choosing the Hubbard U parameter around 4 eV, the orbital occupancy characters of Np 5f and O 2p are in good agreement with recent experiments [A. Seibert, T. Gouder, and F. Huber, J. Nucl. Mater. 389, 470 (2009)]. Comparing to our previous study of ThO2, we note that stronger covalency exists in NpO2 due to the more localization behavior of 5f electrons of Np in line with the localization-delocalization trend exhibited by the actinides series.; submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-04-13t14:08:20z no. of bitstreams: 1 first-principles lda plus u and gga plus u study of neptunium dioxide.pdf: 295007 bytes, checksum: 6b1c63602d13ede6012c32162d496f3d (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-04-13t14:14:51z (gmt) no. of bitstreams: 1 first-principles lda plus u and gga plus u study of neptunium dioxide.pdf: 295007 bytes, checksum: 6b1c63602d13ede6012c32162d496f3d (md5); made available in dspace on 2010-04-13t14:14:51z (gmt). no. of bitstreams: 1 first-principles lda plus u and gga plus u study of neptunium dioxide.pdf: 295007 bytes, checksum: 6b1c63602d13ede6012c32162d496f3d (md5) previous issue date: 2010; china academy of engineering physics 2009b0301037；ministry of education of china ncet-08-0883; 其它
学科主题半导体物理 ; 半导体物理
收录类别SCI
资助信息china academy of engineering physics 2009b0301037；ministry of education of china ncet-08-0883
语种英语 ; 英语
资助机构China Academy of Engineering Physics 2009B0301037；Ministry of Education of China NCET-08-0883
公开日期2010-04-13 ; 2010-04-13 ; 2010-10-15
源URL[http://ir.semi.ac.cn/handle/172111/11153]  
专题半导体研究所_半导体超晶格国家重点实验室
通讯作者Zhang, P, Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. E-mail Address: zhang_ping@iapcm.ac.cn
推荐引用方式
GB/T 7714		 Wang BT ,Shi HL ,Li WD ,et al. First-principles LDA plus U and GGA plus U study of neptunium dioxide, First-principles LDA plus U and GGA plus U study of neptunium dioxide[J]. physical review b, PHYSICAL REVIEW B,2010, 2010,81, 81(4):art. no. 045119, Art. No. 045119.
APA Wang BT ,Shi HL ,Li WD ,Zhang P ,&Zhang, P, Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. E-mail Address: zhang_ping@iapcm.ac.cn.(2010).First-principles LDA plus U and GGA plus U study of neptunium dioxide.physical review b,81(4),art. no. 045119.
MLA Wang BT ,et al."First-principles LDA plus U and GGA plus U study of neptunium dioxide".physical review b 81.4(2010):art. no. 045119.

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来源：半导体研究所

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