SEGREGATION OF Cu IN THE Cu/Ni MULTILAYERS

2008 ◽  
Vol 22 (20) ◽  
pp. 1893-1902
Author(s):  
L. Y. LI ◽  
G. H. YU ◽  
F. W. ZHU
Keyword(s):  
Approximation Formula ◽  
Full Potential ◽  
Slab Surface ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave ◽  
Vacuum Effect

The segregation of Cu atoms in the Cu/Ni multilayers was investigated by means of the full-potential linearized augmented plane-wave method with the generalized-gradient approximation formula. We investigated the segregation of Cu atoms when the Cu/Ni slab is along the (001) and (111) directions, respectively. The results obtained show that at most one-layer Cu atoms can segregate to the Ni surface when Ni films are deposited on the Cu substrate and the segregation of Cu atoms is not sensitive to the orientation of the Cu/Ni slab surface. The result of Cu segregation is to reduce the vacuum effect.

First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

2007 ◽  
Vol 336-338 ◽  
pp. 2510-2512
Author(s):  
Xiang Yun Deng ◽  
Long Tu Li ◽  
Xiao Hui Wang ◽  
Zhi Lun Gui
Keyword(s):  
Electronic Structure ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Nanocrystalline Batio3 Ceramics ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

THE FIRST PRINCIPLE STUDY OF COMPARISON OF DIVALENT AND TRIVALENT IMPURITY IN RRAM DEVICES USING GGA+U

2021 ◽  
pp. 2150039
Author(s):  
EJAZ AHMAD KHERA ◽  
HAFEEZ ULLAH ◽  
MUHAMMAD IMRAN ◽  
HASSAN ALGADI ◽  
FAYYAZ HUSSAIN ◽  
...  
Keyword(s):  
Data Storage ◽  
Random Access ◽  
Resistive Random Access Memory ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Metal Insulator Metal ◽  
Structure Density ◽  
Linearized Augmented Plane Wave

Resistive switching (RS) performances had prodigious attention due to their auspicious potential for data storage. Oxide-based devices with metal insulator metal (MIM) structure are more valuable for RS applications. In this study, we have studied the effect of divalent (nickel) as well as trivalent (aluminum) dopant without and with oxygen vacancy (V[Formula: see text] in hafnia (HfO[Formula: see text]-based resistive random-access memory (RRAM) devices. All calculations are carried out within the full potential linearized augmented plane-wave (FP-LAPW) method based on the WIEN2k code by using generalized gradient approximation (GGA) and generalized gradient approximation with U Hubbard parameters (GGA+U) approach. The studies of the band structure, density of states and charge density reveal that HfNiO2+Vo are more appropriate dopant to enhance the conductivity for RRAM devices.

FIRST-PRINCIPLE THEORETICAL STUDY ON THE CALCIUM FERRITE-TYPE LiMn2O4

2010 ◽  
Vol 03 (02) ◽  
pp. 93-96 ◽  
Author(s):  
MEILING LI ◽  
YUE ZHANG ◽  
LIN LI
Keyword(s):  
Magnetic Moments ◽  
Mixed Valence ◽  
Calcium Ferrite ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Mixed Valence Compound ◽  
Linearized Augmented Plane Wave

The structural and electronic properties of the calcium ferrite-type LiMn 2 O 4 were studied using the full-potential linearized augmented plane wave method. The results showed that LiMn 2 O 4 was an antiferromagnetic semiconductor from GGA+U calculations, similar to the experimental report of Li 0.92 Mn 2 O 4. The spin magnetic moments and density of states of Mn atoms showed that LiMn 2 O 4 was a mixed-valence compound with Mn 3+ and Mn 4+ cations randomly distributed amongst the octahedral sites.

Ab initio studies of the structural, electronic, and optical properties of quaternary BxAlyGa1–x–yN compounds

2016 ◽  
Vol 71 (2) ◽  
pp. 125-134 ◽  
Author(s):  
M’hamed Larbi ◽  
Rabah Riane ◽  
Samir F. Matar ◽  
Ahmed Abdiche ◽  
Mustapha Djermouni ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Local Density ◽  
Lattice Parameter ◽  
Band Gaps ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

AbstractOriginal first-principles calculations were performed to study the structural and electronic properties of quaternary BxAlyGa1–x–yN compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.

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