scholarly journals Theoretical study of α-U/W(110) thin films from density functional theory calculations: Structural, magnetic and electronic properties

2012 ◽  
Vol 520 (7) ◽  
pp. 2901-2908 ◽  
Author(s):  
M. Zarshenas ◽  
S. Jalali Asadabadi
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory

A Theoretical Study of Ultra-Thin Films with the Wurtzite and Zinc Blende Structures

2007 ◽  
Vol 1035 ◽  
Author(s):  
Frederik Claeyssens ◽  
Colin L. Freeman ◽  
John H. Harding ◽  
Neil L. Allan
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Crystal Growth ◽  
Density Functional ◽  
Energy Surface ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Type Solution ◽  
Functional Theory ◽  
Zinc Blende

AbstractResults of periodic ab initio density functional theory calculations on thin films of (i) wurtzite ZnO (hexagonal) which terminate with the non-polar (1010) surface, and with the polar (0001) and (0001) surfaces (ii) zinc blende (cubic) ZnO which terminate with the non-polar (110) and with the polar (111) surfaces. Thin (less than18 layer) films of wurtzite ZnO which terminate with the polar (0001) and (0001) surfaces are found to be higher in energy than corresponding films in which these polar surfaces flatten out forming a new planar ‘graphitic’-like structure in which the Zn and O atoms are coplanar and the dipole is removed. This is the lowest energy surface for ultra-thin films. For zinc-blende ZnO a graphitic-type solution, but with a different stacking of ZnO layers, is also comparable to energy to the non-polar (110) and polar (111) solutions. Consequences for crystal growth and the stabilization of thin films and nanostructures are discussed.

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

2005 ◽  
Vol 16 (02) ◽  
pp. 271-280
Author(s):  
EFE YAZGAN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Frequencies ◽  
Cluster Ions ◽  
Functional Theory ◽  
B3lyp Level ◽  
Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

Exceptional mechano-electronic properties in the HfN2 monolayer: a promising candidate in low-power flexible electronics, memory devices and photocatalysis

2020 ◽  
Vol 22 (37) ◽  
pp. 21275-21287 ◽  
Author(s):  
Manish Kumar Mohanta ◽  
I. S. Fathima ◽  
Abir De Sarkar
Keyword(s):  
Density Functional Theory ◽  
Low Power ◽  
Electronic Properties ◽  
Electric Fields ◽  
Flexible Electronics ◽  
Density Functional ◽  
External Perturbation ◽  
Density Functional Theory Calculations ◽  
Promising Candidate ◽  
Functional Theory

The response of the electronic properties of the HfN2 monolayer to external perturbation such as strain and electric fields has been investigated using density functional theory calculations for its device-based applications and photocatalysis.

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