Atomic and electronic structure of La2CoMnO6 on SrTiO3 and LaAlO3 substrates from first principles

2013 ◽  
Vol 113 (20) ◽  
pp. 203704 ◽  
Author(s):  
Shuhui Lv ◽  
Zhongchang Wang ◽  
Mitsuhiro Saito ◽  
Yuichi Ikuhara
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Atomic And Electronic Structure

First-Principles Investigations of the Atomic and Electronic Structure of Pb, Sn and Ge Adsorbed on the ${\rm Ge}(111)\mbox{-}(\sqrt{3}\times\sqrt{3})$ Surface

1998 ◽  
Vol 05 (01) ◽  
pp. 105-110 ◽  
Author(s):  
K. Würde ◽  
P. Krüger ◽  
A. Mazur ◽  
J. Pollmann
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
First Principles ◽  
Group Iv ◽  
Striking Result ◽  
Group Iv Elements ◽  
Atomic And Electronic Structure

Submonolayer adsorption of group-IV elements (Ge, Sn, Pb) on the Ge(111) surface has been investigated using first-principles pseudopotential total-energy and force calculations. The most prominent adsorption geometries, namely T4 and H3, are compared with respect to their atomic and electronic structure. As the most striking result, our calculations favor adsorption of adatoms in thresfold-symmetric T4 sites for all three different adatom species in agreement with earlier predictions and experiment.

scholarly journals Pentagonal nanowires: A first-principles study of the atomic and electronic structure

2002 ◽  
Vol 65 (23) ◽  
Author(s):  
Prasenjit Sen ◽  
O. Gülseren ◽  
T. Yildirim ◽  
Inder P. Batra ◽  
S. Ciraci
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
Atomic And Electronic Structure

First-principles calculations on the atomic and electronic structure ofκ−Al2O3

1997 ◽  
Vol 56 (14) ◽  
pp. 8553-8558 ◽  
Author(s):  
Y. Yourdshahyan ◽  
C. Ruberto ◽  
L. Bengtsson ◽  
B. I. Lundqvist
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Atomic And Electronic Structure

scholarly journals Atomic and electronic structure of solids of Ge2Br2PN, Ge2I2PN, Sn2Cl2PN, Sn2Br2PN and Sn2I2PN inorganic double helices: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14714-14719
Author(s):  
T. K. Bijoy ◽  
P. Murugan ◽  
Vijay Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Double Helices ◽  
Atomic And Electronic Structure

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A2B2PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices.

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