First-principles study of BiFeO3 and BaTiO3 in tetragonal structure
Structural, electronic, magnetic and mechanical properties of the perovskites BiFeO3 (BFO)
and BaTiO3 (BTO) are investigated using density functional theory (DFT). Structural and …
and BaTiO3 (BTO) are investigated using density functional theory (DFT). Structural and …
[HTML][HTML] Metal mono-chalcogenides ZnX and CdX (X= S, Se and Te) monolayers: Chemical bond and optical interband transitions by first principles calculations
In this paper, we explore the structural, electronic and optical properties of ZnX and CdX (X=
S, Se and Te) compounds in the two-dimensional (2D) graphene-like structure using the full …
S, Se and Te) compounds in the two-dimensional (2D) graphene-like structure using the full …
Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound
Structural, electronic and optical properties of Hg 1-x Mg x Se (x= 0, 0.25, 0.5, 0.75 and 1)
alloys have been investigated by using density functional theory calculations (DFT) with the …
alloys have been investigated by using density functional theory calculations (DFT) with the …
Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A= Ca, Sr and Ba)
Abstract Effect of spin orbit coupling (SOC) on the physical properties of perovskites A 3 SnO
(A= Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is …
(A= Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is …
Investigation on elastic, optical and thermoelectric properties of 2D MgX (X= O, S, Se, Te) materials under DFT framework
The first principles study of two-dimensional magnesium (Mg) chalcogenides (X= O, S, Se,
Te) in square lattice (s-MgX) and hexagonal phases (h-MgX) is investigated for the first time …
Te) in square lattice (s-MgX) and hexagonal phases (h-MgX) is investigated for the first time …
First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs)
In this paper, we communicate a new type of Auger-free luminescence (AFL) compounds,
alkali tin fluorides ASnF3 (A= Na, K, Rb and Cs). The luminescence in these compounds …
alkali tin fluorides ASnF3 (A= Na, K, Rb and Cs). The luminescence in these compounds …
Physical properties of different polymorphs of sulfur doped ZnO studied in the framework of first-principles approaches
Various physical properties of pure and sulfur-doped zinc oxide in the germanium
phosphide (GeP), cesium chloride (CsCl), and nickel arsenide (NiAs) type structures are …
phosphide (GeP), cesium chloride (CsCl), and nickel arsenide (NiAs) type structures are …
Electronic structure and optical properties of two-dimensional tetragonal and hexagonal ScN monolayers: impact of strain
Band structure and optical spectrum of hexagonal and tetragonal ScN monolayers are
studied using density functional theory. More accurate and reliable mBJ-GGA method is …
studied using density functional theory. More accurate and reliable mBJ-GGA method is …
Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom (s) in rock-salt phase-a first principle …
B Debnath, U Sarkar, M Debbarma… - Journal of Solid State …, 2018 - Elsevier
The band gaps and optoelectronic properties of binary calcium chalcogenide
semiconductors have been modified theoretically by doping magnesium atom (s) into their …
semiconductors have been modified theoretically by doping magnesium atom (s) into their …
Determining and controlling the magnesium composition in CdTe/cdmgte heterostructures
EG LeBlanc, M Edirisooriya, OS Ogedengbe… - Journal of Electronic …, 2017 - Springer
The relationships between Mg composition, band gap, and lattice characteristics are
investigated for Cd 1− x Mg x Te barrier layers using a combination of …
investigated for Cd 1− x Mg x Te barrier layers using a combination of …