Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation

1994 ◽  
Vol 50 (9) ◽  
pp. 6442-6445 ◽  
Author(s):  
Lars Stixrude ◽  
R. E. Cohen ◽  
D. J. Singh
Keyword(s):  
High Pressure ◽  
Plane Wave ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Linearized Augmented Plane Wave

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.

Phase stability of wüstite at high pressure from first-principles linearized augmented plane-wave calculations

1993 ◽  
Vol 47 (13) ◽  
pp. 7720-7731 ◽  
Author(s):  
Donald G. Isaak ◽  
Ronald E. Cohen ◽  
Michael J. Mehl ◽  
David J. Singh
Keyword(s):  
High Pressure ◽  
Plane Wave ◽  
Phase Stability ◽  
First Principles ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave

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.

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.

Band Structure and Optical Properties of CuInSe2

2014 ◽  
Vol 894 ◽  
pp. 254-258
Author(s):  
Rong Zhen Chen ◽  
Clas Persson
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Coupling Effect ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Linearized Augmented Plane Wave ◽  
Good Agreement

In this work, the electronic structure and dielectric function of chalcopyrite CuInSe2 are presented. The results are based on the full-potential linearized augmented plane wave (FPLAPW) method using the generalized gradient approximation (GGA) plus an onsite Coulomb interaction U of the Cu d states. The dielectric constant, absorption coefficient and refractive index are explored by means of optical response. The spin-orbit coupling effect is considered for the calculations of electronic structure and optical properties. We find that the results based on our calculation method have good agreement compared with experimental and other earlier simulations results.

scholarly journals The study of structural, elastic, electronic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) using density functional theory

2017 ◽  
Vol 35 (1) ◽  
pp. 197-210 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Muhammad Muzammil ◽  
Gul Rahman ◽  
Ejaz Ahmed
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
G Ratio ◽  
Linearized Augmented Plane Wave ◽  
Incremental Addition

AbstractThe structural, electronic, elastic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). The ground state properties such as lattice constant (ao) and bulk modulus (K) have been calculated. The mechanical properties including Poisson’s ratio (σ), Young’s modulus (E), anisotropy factor (A) and shear modulus (G) were also calculated. The results of these calculations are comparable with the reported experimental and theoretical values. The ductility of CsYx I(1 − x) was analyzed using Pugh’s rule (B/G ratio) and Cauchy’s pressure (C12−C44). Our results revealed that CsF is the most ductile among the CsYxI(1 − x)(Y = F, Cl, Br) compounds. The incremental addition of lighter halogens (Yx) slightly weakens the strength of ionic bond in CsYxI(1 − x). Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x). We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

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