Add to ORKGHfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular properties. Moreover, the character of HfO2 is also influenced by the Zr atoms as a doping agent. Here, an extensive study of the monoclinic P21/c and the orthorhombic Pca21 polymorphs of HfO2, Hf0.75Zr0.25O2, and Hf0.5Zr0.5O2 is reported. For all six systems, density functional theory (DFT) methods based on generalized gradient approximations (GGAs) were first used; then the GGA + U method was settled and calibrated to describe the electrical and optical properties of polymorphs and the responses to the oxygen vacancies. Zr had different effects in relation to the polymorph; moreover, the amount of Zr led to important differences in the optic...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properti...
Abstract: An up-to-date summary of our coupled macroscopic (lattice parameter, a0) and microscopic (...
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases o...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
HfO2 can assume different crystalline structures, such as monoclinic, orthorhombic, and cubic polymo...
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...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
We performed density functional theory (DFT) calculations on binary and ternary oxo/fluoro crystals ...
Density functional theory (DFT) based methods have been used to describe the electronic, optical, an...
We performed density functional theory (DFT) calculations on binary and ternary oxo/fluoro crystals ...
Hafnium Zirconium Oxide Hfx Hf$_x$Zr$_{1-x}$O$_2$ is a potentially ferroelectric material with high ...
The synthesis of zirconium and hafnium metal–organic frameworks (MOFs) often relies on coordination ...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properti...
Abstract: An up-to-date summary of our coupled macroscopic (lattice parameter, a0) and microscopic (...
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases o...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular p...
HfO2 can assume different crystalline structures, such as monoclinic, orthorhombic, and cubic polymo...
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...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in t...
We performed density functional theory (DFT) calculations on binary and ternary oxo/fluoro crystals ...
Density functional theory (DFT) based methods have been used to describe the electronic, optical, an...
We performed density functional theory (DFT) calculations on binary and ternary oxo/fluoro crystals ...
Hafnium Zirconium Oxide Hfx Hf$_x$Zr$_{1-x}$O$_2$ is a potentially ferroelectric material with high ...
The synthesis of zirconium and hafnium metal–organic frameworks (MOFs) often relies on coordination ...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properti...
Abstract: An up-to-date summary of our coupled macroscopic (lattice parameter, a0) and microscopic (...
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases o...