LCAO-LDA calculation of compton profiles in haexagonal BN; Comparison with experiments

被引：3

作者：

Lichanot, A ^{[1
]}

Rerat, M ^{[1
]}

Causa, M ^{[1
]}

机构：

[1] UNIV TURIN,DEPT INORGAN PHYS & MAT CHEM,I-10125 TURIN,ITALY

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1996年 / 8卷 / 49期

关键词：

D O I：

10.1088/0953-8984/8/49/031

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The linear-combination-of-atomic-orbitals self-consistent-field process is used with either Hartree-Fock or Kohn-Sham equations in order to calculate average and directional Compton profiles of hexagonal boron nitride. Basis sets and electron correlation effects are discussed and the results are compared with very recent theoretical and experimental data. The reciprocal form factor along the c-axis is also calculated and analysed.

引用

页码：10425 / 10434

页数：10

共 5 条

[1] CALCULATION OF COMPTON PROFILES CRYSTALLINE BN
LINDNER, P
PHYSICA SCRIPTA, 1972, 6 (2-3): : 169 - 171
[2] CALCULATION OF ANISOTROPIC COMPTON PROFILES FROM LCAO-TYPE MOLECULAR-ORBITALS
THULSTRUP, PW
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (08): : 3386 - 3387
[3] Simultaneous measurement of hold-up profiles and interfacial area using LDA in bubble columns: predictions by multiresolution analysis and comparison with experiments
Kulkarni, AA
Joshi, JB
Kumar, VR
Kulkarni, BD
CHEMICAL ENGINEERING SCIENCE, 2001, 56 (21-22) : 6437 - 6445
[4] Simultaneous measurement of hold-up profiles and interfacial area using LDA in bubble columns: predictions by multiresolution analysis and comparison with experiments
Linek, V
Moucha, T
Kordac, M
CHEMICAL ENGINEERING SCIENCE, 2003, 58 (08) : 1645 - 1645
[5] Simultaneous measurement of hold-up profiles and interfacial area using LDA in bubble columns: predictions by multiresolution analysis and comparison with experiments - Reply
Kulkarni, AA
Joshi, JB
CHEMICAL ENGINEERING SCIENCE, 2003, 58 (08) : 1647 - 1648

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