scholarly journals Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations

2015 ◽  
Vol 92 (17) ◽  
Author(s):  
Alexander Page ◽  
Ctirad Uher ◽  
Pierre Ferdinand Poudeu ◽  
Anton Van der Ven
Keyword(s):  
Phase Separation ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Full Heusler

Electronic and Vibrational Properties of Fe2NiAl and Co2NiAl Full Heusler Alloys: A First-Principles Comparison

2022 ◽  
pp. 1-1
Author(s):  
Olga N. Miroshkina ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Markus E. Gruner
Keyword(s):  
First Principles ◽  
Heusler Alloys ◽  
Vibrational Properties ◽  
Full Heusler ◽  
Full Heusler Alloys

Influence of doping on the electrochemical properties of anatase

2002 ◽  
Vol 756 ◽  
Author(s):  
Marina V. Koudriachova ◽  
Simon W. de Leeuw
Keyword(s):  
Phase Separation ◽  
Electrochemical Properties ◽  
Electron Density ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Lithium Intercalation ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Li Content

The effect of substitution on the intercalation properties of anatase-structured titania has been investigated in first principles calculations. Ti4+-ions were substituted by Zr4+, Al3+ and Sc3+ respectively and O2- -ions by N3-. For each compound the open circuit voltage profile (OCV) was calculated and compared to anatase. Lithium intercalation proceeds as in pure anatase through a phase separation into a Li-rich and a Li-poor phase in all cases examined here. The Li-content of the phases depends on the nature of the dopant and its concentration. Substitution by N3--ions does not lead to lower potentials, whereas doping with trivalent Sc3+- and Al3+- ions decreases the intercalation voltage. Substitution by tetravalent Zr4+-ions within the range of solubility does not significantly affect the OCV of anatase. A correlation is observed between the predicted equilibrium voltage and the participation of the Ti4+-ions in accommodating the donated electron density upon lithiation.

First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

2020 ◽  
Vol 153 (13) ◽  
pp. 134107
Author(s):  
Alexander Platonenko ◽  
Denis Gryaznov ◽  
Anatoly I. Popov ◽  
Roberto Dovesi ◽  
Eugene A. Kotomin
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

2D-HfS2as an efficient photocatalyst for water splitting

2016 ◽  
Vol 6 (17) ◽  
pp. 6605-6614 ◽  
Author(s):  
Deobrat Singh ◽  
Sanjeev K. Gupta ◽  
Yogesh Sonvane ◽  
Ashok Kumar ◽  
Rajeev Ahuja
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

Using first principles calculations we have systematically investigated the structural, electronic and vibrational properties of HfS2monolayers in both hexagonal (1H) and trigonal (1T) phases.

Vibrational Properties of Metal Phosphorus Trichalcogenides from First-Principles Calculations

2017 ◽  
Vol 121 (48) ◽  
pp. 27207-27217 ◽  
Author(s):  
Arsalan Hashemi ◽  
Hannu-Pekka Komsa ◽  
Martti Puska ◽  
Arkady V. Krasheninnikov
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

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