scholarly journals Variational Monte Carlo study of the ground-state properties and vacancy formation energy of solid para-H2using a shadow wave function

2004 ◽  
Vol 69 (2) ◽  
Author(s):  
Francesco Operetto ◽  
Francesco Pederiva
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Ground State ◽  
Formation Energy ◽  
Monte Carlo Study ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Variational Monte Carlo ◽  
Ground State Properties

The Effect of Compound Composition and Strain on Vacancies in Si/SiGe Heterostructures

2005 ◽  
Vol 108-109 ◽  
pp. 457-462 ◽  
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
S. Nicolaysen ◽  
Risto M. Nieminen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
High Temperature ◽  
Ab Initio Calculations ◽  
Formation Energy ◽  
Lattice Parameter ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Parameter Mismatch ◽  
Elastic Strains

In this paper we study the effect of chemical environment and elastic strains, which can arise in layered heterostructures due to the lattice parameter mismatch, on the vacancy formation energy in random Si-Ge compounds. Ab initio calculations demonstrate a number of simple trends characterizing the vacancy formation energy dependence on vacancy charge, the number of Ge atoms in its neighbourhood and on the magnitude of elastic strains. The obtained parameters of vacancy-germanium interaction indicate, in particular, a tendency for preferential vacancy accumulation in SiGe region of Si/SiGe/Si layered structures, which is confirmed here by Monte- Carlo simulation of high-temperature vacancy annealing and agrees well with recent experimental observations.

Variational Monte Carlo study of the ground state of the two-dimensional d-p model

2000 ◽  
Vol 341-348 ◽  
pp. 251-252 ◽  
Author(s):  
Soh Koike ◽  
Takashi Yanagisawa ◽  
Kunihiko Yamaji
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
Monte Carlo Study ◽  
Two Dimensional ◽  
Variational Monte Carlo
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