Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations

2022 ◽  
Vol 716 ◽  
pp. 121960
Author(s):  
Tania C. Fernández-Félix ◽  
Juan A. Santana
RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39546-39555 ◽  
Author(s):  
Ming-Yang Liu ◽  
Yang Huang ◽  
Qing-Yuan Chen ◽  
Ze-Yu Li ◽  
Chao Cao ◽  
...  

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene).


Nanoscale ◽  
2018 ◽  
Vol 10 (42) ◽  
pp. 19854-19862 ◽  
Author(s):  
Xiangjun Liu ◽  
Junfeng Gao ◽  
Gang Zhang ◽  
Yong-Wei Zhang

Using density functional theory calculations and molecular dynamics simulations, we systematically explore various possible atomic structures of phosphorene/graphene in-plane heterojunctions and their effects on interfacial thermal conductance (ITC).


2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.


2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.


2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  

Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...


2012 ◽  
Vol 717-720 ◽  
pp. 415-418
Author(s):  
Yoshitaka Umeno ◽  
Kuniaki Yagi ◽  
Hiroyuki Nagasawa

We carry out ab initio density functional theory calculations to investigate the fundamental mechanical properties of stacking faults in 3C-SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress induced by stacking fault (SF) formation is quantitatively evaluated. Extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single-layer extrinsic SF, supporting experimental observation. Effect of tensile or compressive stress on SF energies is found to be marginal. Neglecting the effect of local strain induced by doping, N doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich SiC.


Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...


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