Phase transition and elastic constants of CaO from first-principle calculations

2007 ◽  
Vol 392 (1-2) ◽  
pp. 229-232 ◽  
Author(s):  
Ye Deng ◽  
Ou-He Jia ◽  
Xiang-Rong Chen ◽  
Jun Zhu
Keyword(s):  
Phase Transition ◽  
Elastic Constants ◽  
First Principle ◽  
First Principle Calculations

scholarly journals Prediction of low energy phase transition in metal doped MoTe 2 from first principle calculations

2019 ◽  
Vol 125 (20) ◽  
pp. 204303
Author(s):  
Abhinav Kumar ◽  
Alejandro Strachan ◽  
Nicolas Onofrio
Keyword(s):  
Phase Transition ◽  
Low Energy ◽  
First Principle ◽  
First Principle Calculations ◽  
Metal Doped

Pressure-induced phase transition of BiOF: novel two-dimensional layered structures

2015 ◽  
Vol 17 (6) ◽  
pp. 4434-4440 ◽  
Author(s):  
Dawei Zhou ◽  
Chunying Pu ◽  
Chaozheng He ◽  
Feiwu Zhang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Layered Structures ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

The structure evolutions of BiOF under pressure are directly illustrated in our work by means of first principle calculations.

scholarly journals Evolution of the Structural, Mechanical, and Phonon Properties of GeSe Polymorphs in a Pressure-Induced Second-Order Phase Transition

Materials ◽  
2019 ◽  
Vol 12 (21) ◽  
pp. 3612 ◽  
Author(s):  
Jianhui Yang ◽  
Qiang Fan ◽  
Bing Xiao ◽  
Yingchun Ding
Keyword(s):  
Phase Transition ◽  
Structural Transition ◽  
Transition Process ◽  
First Principle ◽  
First Principle Calculations ◽  
Phase Transition Process ◽  
Raman Modes ◽  
Pnma Phase ◽  
Phonon Properties ◽  
Second Order Phase Transition

A pressure-induced structural transition from the layered-like phase (Pnma) to another bilayer structure (Cmcm) in GeSe was investigated with first principle calculations. The variations of the structural, electronic, elastic, and vibrational properties of GeSe with the application of pressure were obtained. The transformation from the Pnma to Cmcm phase occurred at 34 GPa. The Cmcm phase structure showed dynamical stability above 37 GPa. The lattice parameters and the equation of state varied continuously at the transition pressure. Obvious stiffening in the C33 and C23 elastic constants associated with the compressive and shear components was observed to occur within the phase transition process. Two characteristic Raman modes (Ag and B3g) of the Pnma phase showed significant softening by increasing the pressure.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

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