FP-LAPW study of Hf2Ni:: Structure, electronic properties, and electric field gradients

被引：5

作者：

Koteski, V ^{[1
]}

Ivanovic, N ^{[1
]}

Cekic, B ^{[1
]}

Milosevic, Z ^{[1
]}

机构：

[1] Inst Nucl Sci Vinca, YU-11001 Belgrade, Serbia Monteneg, Serbia

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2004年 / 73卷 / 08期

关键词：

Hf2Ni; density functional theory; electronic structure; electric field gradient;

D O I：

10.1143/JPSJ.73.2158

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf2Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.

引用

页码：2158 / 2163

页数：6

共 50 条

[1] Hf2Ni compound investigation:: Electronic structure and electric field gradient
Lalic, MV
Popovic, ZS
Vukajlovic, FR
SOLID STATE PHENOMENA, 1998, 61-2 : 155 - 158
[2] Investigation of the compound Hf2Ni:: the electronic structure and the electric field gradient
Lalic, MV
Cekic, B
Popovic, ZS
Vukajlovic, FR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (28) : 6285 - 6299
[3] Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient
J Phys Condens Matter, 28 (6285-6299):
[4] FP-LAPW investigation of electronic structure of TaN and TaC compounds
Sahnoun, M
Daul, C
Driz, M
Parlebas, JC
Demangeat, C
COMPUTATIONAL MATERIALS SCIENCE, 2005, 33 (1-3) : 175 - 183
[5] Structural and electronic properties of zirconia phases: A FP-LAPW investigations
Terki, R.
Bertrand, G.
Aourag, H.
Coddet, C.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2006, 9 (06) : 1006 - 1013
[6] Electronic, structural and magnetic properties of TbO under pressure: FP-LAPW study
Al-Qaisi, Samah
Abu-Jafar, M. S.
Gopir, G. K.
Khenata, R.
PHASE TRANSITIONS, 2016, 89 (12) : 1155 - 1164
[7] Study of the electronic and magnetic properties of EuAlO3 using FP-LAPW method
Sandeep
Shankar, A.
Rai, D. P.
Ghimire, M. P.
Thapa, R. K.
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON CONDENSED MATTER PHYSICS 2014 (ICCMP 2014), 2015, 1661
[8] Electronic and optical properties of double perovskite Ba2VMoO6: FP-LAPW Study
Hnamte, Lalhriatpuia
Sandeep
Joshi, Himanshu
Thapa, R. K.
2ND INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC-2017), 2018, 1953
[9] FP-LAPW Study of Structural, Electronic, Elastic, Mechanical and Thermal Properties of AlFe Intermetallic
Jain, Ekta
Pagare, Gitanjali
Sanyal, S. P.
INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015), 2016, 1728
[10] Structural, electronic, and elastic properties of RbI using the FP-LAPW method
Mualla, Zainab
Abu-Jafar, Mohammed S.
Bassalat, Ahmed
Abualrob, Hadil
Mousa, Ahmad A.
Manzoor, Mumtaz
Sharma, R.
Khenata, R.
Farout, Mahmoud
MODERN PHYSICS LETTERS B, 2023, 37 (31):

← 1 2 3 4 5 →