Phonon properties of copper oxide phases from first principles

2017 ◽  
Vol 96 (7) ◽  
Author(s):  
Marcel Giar ◽  
Markus Heinemann ◽  
Christian Heiliger
Keyword(s):  
Copper Oxide ◽  
First Principles ◽  
Oxide Phases ◽  
Phonon Properties

Jahn-Teller effect in the phonon properties of defective SrTiO3from first principles

2012 ◽  
Vol 85 (17) ◽  
Author(s):  
Robert Evarestov ◽  
Evgeny Blokhin ◽  
Denis Gryaznov ◽  
Eugene A. Kotomin ◽  
Rotraut Merkle ◽  
...  
Keyword(s):  
First Principles ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Phonon Properties

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

2013 ◽  
Vol 27 (30) ◽  
pp. 1350224 ◽  
Author(s):  
N. ARIKAN ◽  
M. ERSEN ◽  
H. Y. OCAK ◽  
A. İYIGÖR ◽  
A. CANDAN ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Phonon Dispersion ◽  
High Symmetry ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Phonon Dispersion Curves ◽  
Lattice Constants ◽  
Density Functional Perturbation Theory ◽  
Phonon Properties

In this paper, the structural, elastic and phonon properties of Ti 3 Al and Y 3 Al in L1 2( Cu 3 Al ) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0–500 K are obtained using the quasi-harmonic model.

Stable structure of platinum carbides: A first principles investigation on the structure, elastic, electronic and phonon properties

2011 ◽  
Vol 129 (3) ◽  
pp. 816-822 ◽  
Author(s):  
Venu Mankad ◽  
Nikita Rathod ◽  
Sanjay D. Gupta ◽  
Sanjeev K. Gupta ◽  
Prafulla K. Jha
Keyword(s):  
First Principles ◽  
Stable Structure ◽  
Phonon Properties

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

First-Principles Study of the Calcium Insertion in Layered and Non-Layered Phases of Vanadia

MRS Advances ◽  
2018 ◽  
Vol 3 (60) ◽  
pp. 3507-3512 ◽  
Author(s):  
Daniel Koch ◽  
Sergei Manzhos
Keyword(s):  
First Principles ◽  
Vanadium Dioxide ◽  
Calcium Ion ◽  
Density Functional ◽  
Host Lattice ◽  
Functional Theory ◽  
Suitable Material ◽  
Low Concentrations ◽  
Oxide Phases ◽  
Insight Into

ABSTRACTWe investigate the insertion energetics of Ca at low concentrations in four promising vanadium oxide phases (α and δ vanadium pentoxide (V2O5) polymorphs as well as rutile- (R) and bronze-type (B) vanadium dioxide (VO2)) using density functional theory (DFT). We find α-V2O5 to be the most suitable material for an application as cathode, driven by a stable coordinative environment, while VO2(R) does not exhibit a stable low-concentration CaxVO2 phase due to severe distortions of the host lattice due to the large calcium ion. The results provide insight into the possibility of employing these phases as active cathode materials of Ca-ion batteries.

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

2017 ◽  
Vol 19 (47) ◽  
pp. 32072-32078 ◽  
Author(s):  
Aamir Shafique ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Group Velocity ◽  
Phonon Lifetime ◽  
Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

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