首页|First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides

First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides

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The local coordination structures around the doping Yb2+ ions in sodium and potassium halides were calculated by using the first-principles supercell model.Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb2+ were calculated to study the effect of the doping on the local coordination structures of Yb2+.Using the calculated local structures,we obtained the crystal-field parameters for the Yb2+ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method.The calculated crystal-field parameters were analyzed and compared with the fitted results.

sodium and potassium halideslocal coordination structuredistortioncrystal-field parameters

Wen Jun、Duan Chang-Kui、Yin Min、Yu.V.Orlovskii、Xia Shang-Da、Zhang Yong-Fan

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Department of Physics, University of Science and Technology of China, Hefei 230026, China

Prokhorov General Physics Institute RAS, 38 Vavilov st., Moscow 119991, Russia

Institute of Physics, University of Tartu, Rüa 142, Tartu 51014, Fstonia

Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金Russian Foundation for Basic ResearchEuropean Social Fund

1107431511074245909220221111112006011-02-91152MTT50

2012

10.1088/1674-1056/21/3/037102

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDCSCDSCIEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2012.21(3)
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