Add to ORKGDensity functional theory (DFT) based methods have been used to describe the electronic, optical, and ferroelectric properties of Hafnium Dioxide (HfO2) along with their binary oxide and Zirconium Dioxide (ZrO2) using PBE and mBJ for three different phases. Corrective Hubbard (U) terms have been added to exchange-correlation energy better to reproduce the excited-state properties of hafnia and zirconia polymorphs. In the electronic properties, the density of states is calculated and analyzed in detail, along with real and imaginary parts of the dielectric function. As well as born effective charges are also estimated. The monoclinic and tetragonal phase resulted in the non ferroelectric, while the orthorhombic showed peculiar properties due...
A systematic first-principles study using density functional theory was performed on dopants in HfO2...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
The ferroelectric properties and crystal structure of doped HfO2 thin films were investigated for di...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properti...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
The electronic structure of crystalline ZrO2 and HfO2 in the cubic, tetragonal, and monoclinic phase...
The electronic structure of crystalline ZrO(2) and HfO(2) in the cubic, tetragonal, and monoclinic p...
Using density functional theory combined with an evolutionary algorithm, we investigate ferroelectri...
We have performed first-principles calculations of the structural, electronic, mechanical, and vibra...
Dogan et al.[1], investigated the causes of ferroelectricity in doped hafnia using ab initio methods...
Ferroelectric hafnium and zirconium oxides have undergone rapid scientific development over the last...
Nonvolatile memories are in increasing demand as the world moves toward information digitization. Th...
Zirconia (zirconium dioxide) and hafnia (hafnium dioxide) are binary oxides used in a range of appli...
Density functional theory (DFT) is a very successful technique to calculating the properties of many...
A systematic first-principles study using density functional theory was performed on dopants in HfO2...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
The ferroelectric properties and crystal structure of doped HfO2 thin films were investigated for di...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properti...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
The electronic structure of crystalline ZrO2 and HfO2 in the cubic, tetragonal, and monoclinic phase...
The electronic structure of crystalline ZrO(2) and HfO(2) in the cubic, tetragonal, and monoclinic p...
Using density functional theory combined with an evolutionary algorithm, we investigate ferroelectri...
We have performed first-principles calculations of the structural, electronic, mechanical, and vibra...
Dogan et al.[1], investigated the causes of ferroelectricity in doped hafnia using ab initio methods...
Ferroelectric hafnium and zirconium oxides have undergone rapid scientific development over the last...
Nonvolatile memories are in increasing demand as the world moves toward information digitization. Th...
Zirconia (zirconium dioxide) and hafnia (hafnium dioxide) are binary oxides used in a range of appli...
Density functional theory (DFT) is a very successful technique to calculating the properties of many...
A systematic first-principles study using density functional theory was performed on dopants in HfO2...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
The ferroelectric properties and crystal structure of doped HfO2 thin films were investigated for di...