Ab initio prediction of the first and second pressure derivatives of isothermal bulk modulus for the high-pressure rocksalt phase of ZnO

2013 ◽  
Vol 559 ◽  
pp. 46-49 ◽  
Author(s):  
X.W. Sun ◽  
T. Song ◽  
Z.J. Liu ◽  
W.L. Quan ◽  
J.H. Tian ◽  
...  
Keyword(s):  
High Pressure ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Isothermal Bulk Modulus ◽  
Rocksalt Phase ◽  
Ab Initio Prediction ◽  
Derivatives Of

Electronic structure of high pressure phase of AlN

1993 ◽  
Vol 8 (8) ◽  
pp. 1922-1927 ◽  
Author(s):  
Ravindra Pandey ◽  
Amin Sutjianto ◽  
Max Seel ◽  
John E. Jaffe
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Band Structure ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Linear Dependence ◽  
Pressure Derivative ◽  
Hartree Fock ◽  
Rocksalt Phase ◽  
Pressure Phase

Results of ab initio Hartree–Fock calculations for the electronic structure of aluminum nitride in the (high-pressure) rocksalt phase are reported. In the rocksalt phase, the calculated lattice constant is 3.982 Å with the bulk modulus of 329 GPa. The band structure is predicted to be indirect at the X point with a gap of 8.9 eV. In this phase, the bonding is shown to be essentially ionic between Al and N. The direct gap shows a stronger linear dependence on pressure with a pressure derivative of 68 meV/GPa compared to that of the indirect gap with a pressure derivative of 31.7 meV/GPa.

scholarly journals Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation

2017 ◽  
Vol 5 (1) ◽  
pp. 14 ◽  
Author(s):  
Salah Daoud
Keyword(s):  
High Pressure ◽  
Thermal Properties ◽  
Bulk Modulus ◽  
Unit Cell Volume ◽  
Theoretical Data ◽  
Debye Model ◽  
Zero Temperature ◽  
Isothermal Bulk Modulus ◽  
Model Approximation ◽  
First Order

The thermal properties of cubic zincblende (B3) thallium - phosphide (TlP) compound under high pressure up to 12 GPa have been studied using the quasi-harmonic Debye model approximation. The relative unit cell volume, the isothermal bulk modulus, the first order derivative isothermal bulk modulus, the Debye temperature and the Grüneisen parameter are studied at zero-temperature and at standard ambient temperature (298 K) respectively. Our obtained values of the different previous quantities are in general in agreement compared to other theoretical data of the literature.

scholarly journals Ab initio prediction of the high-pressure phase diagram of BaBiO3

2017 ◽  
Vol 96 (3) ◽  
Author(s):  
Andriy Smolyanyuk ◽  
Lilia Boeri ◽  
Cesare Franchini
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Ab Initio ◽  
High Pressure Phase ◽  
Ab Initio Prediction ◽  
Pressure Phase

Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure

2007 ◽  
Vol 141 (11) ◽  
pp. 610-614 ◽  
Author(s):  
Lijun Zhang ◽  
Yingli Niu ◽  
Quan Li ◽  
Tian Cui ◽  
Yi Wang ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Metallic Hydrogen ◽  
Ab Initio Prediction

Equation of state and some other properties of rock-salt AlN

2018 ◽  
Vol 6 (1) ◽  
pp. 49
Author(s):  
Salah Daoud ◽  
Rabie Mezouar ◽  
Abdelfateh Benmakhlouf
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Equation Of State ◽  
Bulk Modulus ◽  
Temperature Dependence ◽  
Rock Salt ◽  
Thermophysical Properties ◽  
Constant Pressure ◽  
Isothermal Bulk Modulus ◽  
Pressure Derivative

The object of the present work is to study the equation of state (EOS) and the temperature dependence of the vibrational constant pressure heat capacity, the adiabatic bulk modulus Bs and the pressure derivative of the isothermal bulk modulus of cubic rock-salt Aluminum nitride under high pressure up to 100 GPa. In addition, the isothermal bulk modulus and the Debye temperature θD versus pressure at 1800 K are presented. Some structural and thermophysical properties used here are taken from our previous paper published in J. Electron. Mater. (2018) DOI: 10.1007/s11664-018-6169-x. The results obtained are analyzed and compared with other data of the literature.  

Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

2012 ◽  
Vol 21 (3) ◽  
pp. 037103 ◽  
Author(s):  
Ting Song ◽  
Xiao-Wei Sun ◽  
Zi-Jiang Liu ◽  
Jian-Feng Li ◽  
Jun-Hong Tian
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Bulk Modulus ◽  
Isothermal Bulk Modulus ◽  
Pressure Derivative
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