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

Abhinav Kumar; Alejandro Strachan; Nicolas Onofrio

doi:10.1063/1.5064394

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

Journal of Applied Physics ◽

10.1063/1.5064394 ◽

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

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Room-temperature ferromagnetism in alkaline-earth-metal doped AlP: First-principle calculations

Computational Materials Science ◽

10.1016/j.commatsci.2017.10.041 ◽

2018 ◽

Vol 142 ◽

pp. 338-345 ◽

Cited By ~ 2

Author(s):

Shiyao Wang ◽

Xiaoli Fan ◽

Yurong An

Keyword(s):

Alkaline Earth ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principle ◽

First Principle Calculations ◽

Metal Doped

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Theoretical Analysis of the DOS and Band Structural Properties of Ti1-XSnxO2 Solid Solutions

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.465.33 ◽

2012 ◽

Vol 465 ◽

pp. 33-36

Author(s):

Zhi Dong Lin ◽

Wen Long Song ◽

Ju Cheng Zheng

Keyword(s):

Band Gap ◽

Solid Solutions ◽

Density Functional ◽

Wide Band ◽

Low Energy ◽

Low Density ◽

First Principle ◽

Wide Band Gap ◽

Functional Theory ◽

First Principle Calculations

The band structure and density of states (DOS) of Ti1-xSnxO2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1 were investigated by means of the first-principle calculations based on density functional theory. The result indicated that band gap and Fermi level of TiO2-SnO2 vary continuously from those of pure TiO2 to those of Sn content increasing. In addition, the DOS moves towards low energy and the bang gap is broadened with growing value of x. The wide band gap and the low density of the states in the conduction band result in the enhancement of photoactivity in Ti1-xSnxO2.

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Tailoring of the Band Gap in Transition Metal-doped ZnO: First Principle Calculations

Materials Today Proceedings ◽

10.1016/j.matpr.2015.11.030 ◽

2015 ◽

Vol 2 (10) ◽

pp. 5246-5250 ◽

Cited By ~ 2

Author(s):

Muhammad Khalid ◽

Saira Riaz ◽

Shahzad Naseem

Keyword(s):

Transition Metal ◽

Band Gap ◽

First Principle ◽

First Principle Calculations ◽

Doped Zno ◽

Metal Doped

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First principle calculations of structural phase transition and electronic properties in AmTe

10.1063/1.4917576 ◽

2015 ◽

Author(s):

Jagdeesh Pataiya ◽

Mahendra Aynyas ◽

C. Makode ◽

A. Singh ◽

S. P. Sanyal

Keyword(s):

Phase Transition ◽

Electronic Properties ◽

Structural Phase Transition ◽

Structural Phase ◽

First Principle ◽

First Principle Calculations

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

Physica B Condensed Matter ◽

10.1016/j.physb.2006.11.023 ◽

2007 ◽

Vol 392 (1-2) ◽

pp. 229-232 ◽

Cited By ~ 29

Author(s):

Ye Deng ◽

Ou-He Jia ◽

Xiang-Rong Chen ◽

Jun Zhu

Keyword(s):

Phase Transition ◽

Elastic Constants ◽

First Principle ◽

First Principle Calculations

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05142d ◽

2015 ◽

Vol 17 (6) ◽

pp. 4434-4440 ◽

Cited By ~ 11

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.

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Phase transition and trigger mechanism of initial reaction under pressure for benzofuroxan energetic materials: Raman spectroscopy and first‐principle calculations

Journal of Raman Spectroscopy ◽

10.1002/jrs.6060 ◽

2021 ◽

Author(s):

Yajing Peng ◽

Shuang Sun ◽

Jianing Meng ◽

Yuhui Liu ◽

Yunfei Song ◽

...

Keyword(s):

Phase Transition ◽

Raman Spectroscopy ◽

Energetic Materials ◽

Initial Reaction ◽

First Principle ◽

Trigger Mechanism ◽

First Principle Calculations

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Phase stability, pressure-induced phase transition and electronic properties of AlX (X = P, As and Sb) compounds from first principle calculations.

Phase Transitions ◽

10.1080/01411594.2020.1795858 ◽

2020 ◽

Vol 93 (9) ◽

pp. 843-855

Author(s):

L. Salmi ◽

H. Meradji ◽

S. Ghemid ◽

O. Nemiri ◽

F. Oumelaz ◽

...

Keyword(s):

Phase Transition ◽

Electronic Properties ◽

Phase Stability ◽

First Principle ◽

First Principle Calculations

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Modeling Reaction Pathways of Low Energy Particle Deposition on Polymer Surfaces via First Principle Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp111869t ◽

2011 ◽

Vol 115 (19) ◽

pp. 4976-4987 ◽

Cited By ~ 1

Author(s):

Michelle Morton ◽

Joseph Barron ◽

Travis Kemper ◽

Susan Sinnott ◽

Nedialka Iordanova

Keyword(s):

Particle Deposition ◽

Low Energy ◽

Polymer Surfaces ◽

Reaction Pathways ◽

First Principle ◽

Energy Particle ◽

First Principle Calculations

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

Materials ◽

10.3390/ma12213612 ◽

2019 ◽

Vol 12 (21) ◽

pp. 3612 ◽

Cited By ~ 1

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.

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