Thermodynamic properties and phonon density of states of Na2Mo2O7 using heat capacity measurements from 5.7 to 310 K

2020 ◽  
Vol 830 ◽  
pp. 154592 ◽  
Author(s):  
A.E. Musikhin ◽  
M.A. Bespyatov ◽  
V.N. Shlegel ◽  
V.D. Grigorieva
Keyword(s):  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Heat Capacity Measurements

Structural, Phonon and Thermodynamic Properties of the Rocksalt Structure LiF from First Principles

2016 ◽  
Vol 850 ◽  
pp. 348-353 ◽  
Author(s):  
Hai Jun Hou ◽  
Hao Guan ◽  
Shun Ru Zhang ◽  
Lin Hua Xie ◽  
Lei Wang
Keyword(s):  
Thermodynamic Properties ◽  
Density Of States ◽  
Phonon Dispersion ◽  
Local Density ◽  
Wide Band ◽  
Present Calculation ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Rocksalt Structure ◽  
Theoretical Results

The structural, electronic, phonon and thermodynamic properties of rocksalt (RS) structure LiF are studied using a plane-wave pseudopotential method within the local density approximation (LDA). The values of lattice constants, elastic constants, and bulk modulus and its pressure derivatives are in well agreement with the available experimental data and other theoretical results. The LiF crystal exhibits a wide band gap of about 8.727 eV. The linear response method is applied to determine the phonon dispersion, phonon density of states and Born effective charge. The phonon frequencies at the Γ, X, L points are analyzed using group theory. We also calculate the thermodynamic functions such as free energy, enthalpy, entropy, specific heat using the phonon density of states. We compare the present calculation results satisfactorily to experimental and previous theoretical results.

Thermodynamic properties and lattice dynamics investigation of LuB2C: experiment and ab initio calculations

2019 ◽  
Vol 21 (44) ◽  
pp. 24684-24694 ◽  
Author(s):  
I. R. Shein ◽  
V. V. Novikov ◽  
S. V. Kuznetsov ◽  
K. V. Ponkratov ◽  
A. V. Matovnikov ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Of States ◽  
Lattice Dynamics ◽  
Phonon Dispersion ◽  
Phonon Density ◽  
Phonon Density Of States

The phonon dispersion and phonon density of states of LuB2C (Pbam) show the absence of negative phonon frequencies, i.e. this system is dynamically stable.

scholarly journals Phonon density of states and heat capacity ofLa3−xTe4

2009 ◽  
Vol 80 (18) ◽  
Author(s):  
O. Delaire ◽  
A. F. May ◽  
M. A. McGuire ◽  
W. D. Porter ◽  
M. S. Lucas ◽  
...  
Keyword(s):  
Heat Capacity ◽  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States

Electron heat capacity and moments of phonon density of states of HoBa2Cu3O7−δ

1996 ◽  
Vol 262 (1-2) ◽  
pp. 143-148 ◽  
Author(s):  
V.N. Naumov ◽  
G.I. Frolova ◽  
E.B. Amitin ◽  
V.E. Fedorov ◽  
P.P. Samoilov
Keyword(s):  
Heat Capacity ◽  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Electron Heat Capacity ◽  
Electron Heat
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