scholarly journals First-principles real-space study of electronic and optical excitations in rutileTiO2nanocrystals

2014 ◽  
Vol 90 (16) ◽  
Author(s):  
Linda Hung ◽  
Kopinjol Baishya ◽  
Serdar Öğüt
Keyword(s):  
First Principles ◽  
Real Space ◽  
Optical Excitations

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals Band-gap tuning and optical response of two-dimensionalSixC1−x: A first-principles real-space study of disordered two-dimensional materials

2017 ◽  
Vol 96 (5) ◽  
Author(s):  
Banasree Sadhukhan ◽  
Prashant Singh ◽  
Arabinda Nayak ◽  
Sujoy Datta ◽  
Duane D. Johnson ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Optical Response ◽  
Real Space ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Band Gap Tuning

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

1991 ◽  
Vol 44 (23) ◽  
pp. 13063-13066 ◽  
Author(s):  
R. D. King-Smith ◽  
M. C. Payne ◽  
J. S. Lin
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Real Space ◽  
Energy Calculations

scholarly journals Disorder induced lifetime effects in binary disordered systems: A first principles formalism and an application to disordered graphene

2017 ◽  
Vol 31 (29) ◽  
pp. 1750218 ◽  
Author(s):  
Banasree Sadhukhan ◽  
Subhadeep Bandyopadhyay ◽  
Arabinda Nayak ◽  
Abhijit Mookerjee
Keyword(s):  
Green Function ◽  
First Principles ◽  
Disordered Systems ◽  
Random Distribution ◽  
Real Space ◽  
Recursion Method ◽  
Resonant States ◽  
Graphene Lattice ◽  
Lifetime Effects ◽  
Local Defects

In this work, the conducting properties of graphene lattice with a particular concentration of defect (5% and 10%) has been studied. The real space block recursion method introduced by Haydock et al. has been used in presence of the random distribution of defects in graphene. This Green function based method is found to be more powerful than the usual reciprocal based methods which need artificial periodicity. Different resonant states appear because of the presence of topological and local defects are studied within the framework of Green function.

First-Principles Calculations in Real-Space Formalism

10.1142/p370 ◽  
2005 ◽  
Author(s):  
Kikuji Hirose ◽  
Tomoya Ono ◽  
Yoshitaka Fujimoto ◽  
Shigeru Tsukamoto
Keyword(s):  
First Principles ◽  
Real Space ◽  
First Principles Calculations ◽  
Space Formalism

scholarly journals First-principles Dzyaloshinskii–Moriya interaction in a non-collinear framework

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
R. Cardias ◽  
A. Szilva ◽  
M. M. Bezerra-Neto ◽  
M. S. Ribeiro ◽  
A. Bergman ◽  
...  
Keyword(s):  
First Principles ◽  
Real Space ◽  
Orbit Coupling ◽  
Magnetic Configuration ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Moriya Interaction

AbstractWe have derived an expression of the Dzyaloshinskii–Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space—linear muffin-tin orbital—atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DMI (module and direction) is drastically different between collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DMI interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.

First-Principles Calculation of Force Constants and Full Phonon Dispersions

1992 ◽  
Vol 291 ◽  
Author(s):  
Siqing Wei ◽  
M. Y. Chou
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Local Density ◽  
Real Space ◽  
Force Constants ◽  
First Principles Calculation ◽  
Dynamical Matrix ◽  
Phonon Dispersion Curves ◽  
Super Cell ◽  
Silicon And Germanium

ABSTRACTWe calculated the real-space force constants and full phonon dispersion curves for elemental semiconductors (silicon and germanium) under the local-density approximation with the Hellmann-Feynman forces. The force constants are obtained through super- cell calculations for planar displacements in three different symmetry directions. From these real-space force constants the dynamical matrix for an arbitrary wave vector in the Brillouin zone can be constructed. The procedure is simple in concept and requires no complicated computer programing. It is also possible in principle to handle the anharmonic effects.

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