First-principles calculations of bismuth induced changes in the band structure of dilute Ga–V–Bi and In–V–Bi alloys: chemical trends versus experimental data

2015 ◽  
Vol 30 (9) ◽  
pp. 094001 ◽  
Author(s):  
M P Polak ◽  
P Scharoch ◽  
R Kudrawiec
Keyword(s):  
Experimental Data ◽  
Band Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Induced Changes ◽  
Chemical Trends

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

Band structure engineering of monolayer MoS2 on h-BN: first-principles calculations

2014 ◽  
Vol 47 (7) ◽  
pp. 075301 ◽  
Author(s):  
Zongyu Huang ◽  
Chaoyu He ◽  
Xiang Qi ◽  
Hong Yang ◽  
Wenliang Liu ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Structure Engineering

scholarly journals A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 555 ◽  
Author(s):  
Michael Snure ◽  
Timothy Prusnick ◽  
Elisabeth Bianco ◽  
Stefan Badescu
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Narrow Band ◽  
Low Frequency ◽  
Future Research ◽  
First Principles Calculations ◽  
Raman Analysis ◽  
Raman Modes ◽  
Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations

2011 ◽  
Vol 216 ◽  
pp. 341-344 ◽  
Author(s):  
Qi Jun Liu ◽  
Zheng Tang Liu ◽  
Li Ping Feng
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Effective Masses ◽  
Indirect Band Gap ◽  
Calculated Equilibrium

Electronic structure, effective masses and optical properties of monoclinic HfO2were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

First-Principles Calculations of Elastic and Thermodynamic Properties of Cubic CdTe

2011 ◽  
Vol 268-270 ◽  
pp. 886-891
Author(s):  
Ben Hai Yu ◽  
Dong Chen
Keyword(s):  
Experimental Data ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Lattice Constants ◽  
Temperature And Pressure ◽  
The Relationship

the equilibrium lattice constants, elastic and thermodynamic properties of cubic CdTe are systemically investigated at high temperature using the plane-wave pseudopotential method as well as the quasi-harmonic Debye model. The bulk modulus of CdTe are calculated as a function of temperature up to 1000K, the relationship between bulk modulusBand pressure is also obtained. The results gained from this model will provide overall predictions accurately for the temperature and pressure dependence of various quantities such as the bulk modulus, the heat capacity and the thermal expansion coefficient. More over, the dependences between Debye temperature and temperature are also successfully obtained. Our results are compared with the experimental data and discussed in light of previous works.

Sign in / Sign up

Export Citation Format

Share Document