Real-space pseudopotential method for computing the electronic properties of periodic systems

2004 ◽  
Vol 69 (7) ◽  
Author(s):  
M. M. G. Alemany ◽  
Manish Jain ◽  
Leeor Kronik ◽  
James R. Chelikowsky
Keyword(s):  
Electronic Properties ◽  
Real Space ◽  
Pseudopotential Method ◽  
Periodic Systems

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

2008 ◽  
Vol 78 (7) ◽  
Author(s):  
Amir Natan ◽  
Ayelet Benjamini ◽  
Doron Naveh ◽  
Leeor Kronik ◽  
Murilo L. Tiago ◽  
...  
Keyword(s):  
First Principles ◽  
Real Space ◽  
Pseudopotential Method ◽  
Periodic Systems ◽  
First Principles Calculations

scholarly journals Real-space pseudopotential method for computing the vibrational Stark effect

2016 ◽  
Vol 145 (17) ◽  
pp. 174111 ◽  
Author(s):  
Benjamin F. Garrett ◽  
Ido Azuri ◽  
Leeor Kronik ◽  
James R. Chelikowsky
Keyword(s):  
Stark Effect ◽  
Real Space ◽  
Pseudopotential Method

PSEUDOPOTENTIAL INVESTIGATION OF ELECTRONIC PROPERTIES OF C54- AND C49-TiSi2

2006 ◽  
Vol 20 (07) ◽  
pp. 343-351 ◽  
Author(s):  
TAO WANG ◽  
JI-AN CHEN ◽  
XING LING ◽  
YONG-BING DAI ◽  
QING-YUAN DAI
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Ab Initio ◽  
Electronic Properties ◽  
Solid State Reaction ◽  
Growth Stage ◽  
Pseudopotential Method ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

The letter casts some light on the structural, elastic and electronic properties of C49- and C54-TiSi 2, using an ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA). An intrinsic advantage in the growth stage for C49 phase might explain its kinetically favored phenomena in a solid-state reaction.

Electronic Properties of Si - Ge Micro Nipi Structures

1988 ◽  
Vol 116 ◽  
Author(s):  
L. H. Yang ◽  
C. Y. Fong ◽  
J. S. Nelson
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Real Space ◽  
Band Alignment ◽  
Charge Carriers ◽  
Acceptor State ◽  
Direct Band Gap ◽  
N Doping ◽  
Direct Band ◽  
Donor State

AbstractElectronic properties of the n-doping--insulator--p-doping--insulator structures in ultra thin strained [001] Si - Ge superlattice have been studied theoretically. The Ge - layer is used as one of the insulating region. The Al and As atoms are treated as impurities. The superlattice ((Si)10 -(Ge)2) exhibits an indirect gap in reciprocal space and the staggered band alignment in real space. With doping, the samples show a direct band gap and staggered band alignment. The acceptor state is associated with the Al-Si bonding state, while the donor state is derived from the As s-like state. The separation of the charge carriers in the real space can be obtained.

Electronic Structure and Transport in Non Periodic Systems: New O(N) Methods

1997 ◽  
Vol 491 ◽  
Author(s):  
D. Mayou ◽  
P. E. A. Turchi ◽  
S. Roche ◽  
J. P. Julien
Keyword(s):  
Linear Response ◽  
Mathematical Theory ◽  
Tight Binding ◽  
Mean Field ◽  
Real Space ◽  
The Self ◽  
Field Theories ◽  
Periodic Systems ◽  
New Approach ◽  
Self Consistent

ABSTRACTThe mathematical theory of orthogonal polynomials and continued fractions provides efficient tools, via the recursion and related methods, for calculating diagonal elements of Green's function of tight-binding Hamiltonians. We present two recent generalizations of this formalism. The first one allows the calculation of conductivity and other linear response coefficients. The second one provides a new approach to the solution of mean-field theories of alloys. In particular it is shown that the self-consistent CPA equations can be easily solved, through a real-space calculation, for multi-component alloys based on periodic or non periodic lattices.

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