scholarly journals Atomic chains of group-IV elements and III-V and II-VI binary compounds studied by a first-principles pseudopotential method

2005 ◽  
Vol 72 (7) ◽  
Author(s):  
R. T. Senger ◽  
S. Tongay ◽  
E. Durgun ◽  
S. Ciraci
Keyword(s):  
First Principles ◽  
Group Iv ◽  
Pseudopotential Method ◽  
Atomic Chains ◽  
Group Iv Elements ◽  
Binary Compounds

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 Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles

2018 ◽  
Vol 121 (17) ◽  
Author(s):  
Chaoyu He ◽  
Xizhi Shi ◽  
S. J. Clark ◽  
Jin Li ◽  
Chris J. Pickard ◽  
...  
Keyword(s):  
First Principles ◽  
Group Iv ◽  
Low Energy ◽  
Group Iv Elements

Tension-induced mechanical properties of stanene

2016 ◽  
Vol 30 (12) ◽  
pp. 1650146 ◽  
Author(s):  
Lele Tao ◽  
Chuanghua Yang ◽  
Liyuan Wu ◽  
Lihong Han ◽  
Yuxin Song ◽  
...  
Keyword(s):  
Young’S Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Young's Modulus ◽  
Poisson Ratio ◽  
Group Iv ◽  
First Principles Calculations ◽  
Stress Strain Relation ◽  
Group Iv Elements ◽  
Internal Atom

In this paper, elastic properties of stanene under equiaxial or uniaxial tensions along armchair and zigzag directions are investigated by first-principles calculations. The stress–strain relation is calculated and the relaxation of the internal atom positions is analyzed. The high-order elastic constants are calculated by fitting the polynomial expressions. The Young’s modulus and Poisson ratio of the stanene is calculated to be 24.14 N/m and 0.39 N/m, respectively. The stanene exhibits lower Young’s modulus than those of the proceeding group IV elements, which is attributed to the smaller [Formula: see text]–[Formula: see text] bond energy in stanene than those of silicene and germanene. Calculated values of ultimate stresses and strains, second-order elastic constants (SOCEs) and the in-plane Young’s modulus are all positive. It proves that stanene is mechanically stable.

First principles analysis of atomic configurations of group IV elements in Ge crystal for solar cells

2014 ◽  
Vol 11 (11-12) ◽  
pp. 1718-1721 ◽  
Author(s):  
Ryo Matsutani ◽  
Koji Sueoka ◽  
Eiji Kamiyama
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Group Iv ◽  
Group Iv Elements
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