scholarly journals Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams

2016 ◽  
Vol 145 (6) ◽  
pp. 064704 ◽  
Author(s):  
E. Chagarov ◽  
K. Sardashti ◽  
R. Haight ◽  
D. B. Mitzi ◽  
A. C. Kummel
Keyword(s):  
Density Functional Theory ◽  
Phase Diagrams ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Clustering in the Absence of Attractions:  Density Functional Theory and Computer Simulations

2007 ◽  
Vol 111 (44) ◽  
pp. 12799-12808 ◽  
Author(s):  
Bianca M. Mladek ◽  
Dieter Gottwald ◽  
Gerhard Kahl ◽  
Martin Neumann ◽  
Christos N. Likos
Keyword(s):  
Density Functional Theory ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory

scholarly journals Thickness biased capture of CO2 on carbide MXenes

2019 ◽  
Vol 21 (41) ◽  
pp. 23136-23142 ◽  
Author(s):  
Ángel Morales-García ◽  
Marc Mayans-Llorach ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Phase Diagrams ◽  
Density Functional ◽  
Functional Theory

Density functional theory simulations and ab initio kinetic phase diagrams reveal that the CO2 capabilities of MXenes are barely affected by their width.

Inconsistency of the density-functional theory of adsorption when using computer simulations

1979 ◽  
Vol 20 (5) ◽  
pp. 2147-2153 ◽  
Author(s):  
J. E. Lane ◽  
T. H. Spurling ◽  
B. C. Freasier ◽  
J. W. Perram ◽  
E. R. Smith
Keyword(s):  
Density Functional Theory ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals Crystallization of Dense Binary Ionic Mixtures Application to White Dwarf Cooling Theory

1994 ◽  
Vol 147 ◽  
pp. 126-143
Author(s):  
R. Mochkovitch ◽  
L. Segretain
Keyword(s):  
Density Functional Theory ◽  
Phase Diagrams ◽  
White Dwarf ◽  
Density Functional ◽  
Luminosity Function ◽  
Galactic Disk ◽  
Functional Theory ◽  
Method Of Calculation ◽  
The Density Functional Theory ◽  
The Galaxy

AbstractThis paper is organized in two parts. First, phase diagrams for dense binary mixtures are computed with the density functional theory (DFT). The method of calculation is reviewed and the different approximations which are used are clearly stated. The DFT is then applied to several mixtures of astrophysical interest. A comparison is made between several existing phase diagrams and the origin of some discrepancies among them is discussed. In a second part, the consequences of these phase diagrams on the cooling of white dwarfs are presented in a pedagogical way starting from the simple Mestel theory. The importance of the partial separation of carbon and oxygen at crystallisation is emphasized and the possible effect of minor species such as 22Ne or Fe is also considered. The separation of carbon and oxygen adds 1 – 2 Gyr to age of the galactic disk estimated from the white dwarf luminosity function while the delay resulting from the presence of minor species is probably negligible when the chemical evolution of the Galaxy is properly taken into account.

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