Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate

2008 ◽  
Vol 20 (9) ◽  
pp. 095001 ◽  
Author(s):  
Rees B Rankin ◽  
David S Sholl ◽  
J Karl Johnson
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Inverse Spinel ◽  
Functional Theory

Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Aleksandar Zivkovic ◽  
Veikko Uahengo ◽  
Nelson Yaw Dzade ◽  
Nora Henriette De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Zinc Diphosphide ◽  
Adsorption And Dissociation

Zinc phosphides (ZnP2 and Zn3P2) are emerging absorber materials for photovoltaic applications owing to their abundancy and non-toxic nature. Herein, we provide a comprehensive characterisation of the surface structure, composition,...

scholarly journals Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

2019 ◽  
Vol 21 (3) ◽  
pp. 1009-1013 ◽  
Author(s):  
Ming Geng ◽  
Hannes Jónsson
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Thermodynamic Analysis ◽  
Lower Mantle ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Chemical Potentials ◽  
Mantle Condition

Bridgmanite surface structure variations as a function of chemical potentials of Mg and O at the upper most of the Earth's lower mantle condition (∼660 km).

scholarly journals Elucidation of the surface structure–selectivity relationship in ethanol electro-oxidation over platinum by density functional theory

2016 ◽  
Vol 18 (23) ◽  
pp. 15501-15504 ◽  
Author(s):  
Tian Sheng ◽  
Wen-Feng Lin ◽  
Shi-Gang Sun
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
General Framework ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ethanol Electrooxidation ◽  
Functional Theory ◽  
Electro Oxidation

We have successfully built a general framework to comprehend the structure–selectivity relationship in ethanol electrooxidation on platinum by density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

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.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

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.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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