ChemInform Abstract: Density Functional Theory Calculations of Solid Solutions of Fluor- and Chlorapatites.

ChemInform ◽  
2010 ◽  
Vol 33 (12) ◽  
pp. no-no
Author(s):  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

2019 ◽  
Author(s):  
Sergey Eremeev ◽  
A. R. Shugurov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Bonding Analysis ◽  
Comprehensive Study

<div>A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1-xAlxN and Ti1-x-y AlxTayN systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique.</div><br>

scholarly journals Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

2019 ◽  
Author(s):  
Sergey Eremeev ◽  
A. R. Shugurov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Bonding Analysis ◽  
Comprehensive Study

<div>A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1-xAlxN and Ti1-x-y AlxTayN systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique.</div><br>

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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