Vibrational thermodynamics of materials
B Fultz - Progress in Materials Science, 2010 - Elsevier
The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on
metals and alloys, especially on the progress over the last decade in understanding …
metals and alloys, especially on the progress over the last decade in understanding …
Semiconductor ultraviolet photodetectors based on ZnO and MgxZn1− xO
Y Hou, Z Mei, X Du - JournaL of physics D: AppLied physics, 2014 - iopscience.iop.org
It is indispensable to develop wide-band-gap based ultraviolet (UV) photodetectors (PDs),
which are one of the basic building blocks of solid state UV optoelectronic devices. In the …
which are one of the basic building blocks of solid state UV optoelectronic devices. In the …
Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
High-throughput first-principles calculations based on density functional theory (DFT) are a
powerful tool in data-oriented materials research. The choice of approximation to the …
powerful tool in data-oriented materials research. The choice of approximation to the …
Ultralow thermal conductivity of atomic/molecular layer-deposited hybrid organic–inorganic zincone thin films
Atomic layer deposition (ALD) and molecular layer deposition (MLD) techniques with atomic
level control enable a new class of hybrid organic–inorganic materials with improved …
level control enable a new class of hybrid organic–inorganic materials with improved …
First-principles calculations of the high-temperature phase transformation in yttrium tantalate
The high-temperature phase transition between the tetragonal (scheelite) and monoclinic
(fergusonite) forms of yttrium tantalite (YTaO 4) has been studied using a combination of first …
(fergusonite) forms of yttrium tantalite (YTaO 4) has been studied using a combination of first …
Anisotropic ZnO nanostructures and their nanocomposites as an advanced platform for photocatalytic remediation
In pursuit of advanced heterogeneous photocatalysts, ZnO has emerged as a promising
option for solar-driven heterogeneous photocatalyst with many advantageous properties …
option for solar-driven heterogeneous photocatalyst with many advantageous properties …
Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study
Ground-state structures of six II-III spinel oxides are predicted by combining the cluster
expansion method and first principles calculations. The ground states of Mg Ga 2 O 4 and …
expansion method and first principles calculations. The ground states of Mg Ga 2 O 4 and …
Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional
The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional has been proven to
yield lattice constants and energy gaps of semiconductors in better agreement with …
yield lattice constants and energy gaps of semiconductors in better agreement with …
Exploring the photocatalytic breakdown of organic pollutants using intercalated ZnO/SiO2 nanocomposites
The increasing prevalence of organic pollutants in water sources necessitates the
development of efficient and cost-effective photocatalysts for their degradation. ZnO …
development of efficient and cost-effective photocatalysts for their degradation. ZnO …
Theoretical study of ZnO phases using a screened hybrid density functional
J Uddin, GE Scuseria - Physical Review B—Condensed Matter and Materials …, 2006 - APS
We assess two newly developed exchange-correlation functionals on four bulk phases of
zinc oxide (ZnO) and compare results with conventional local density and the Perdew-Burke …
zinc oxide (ZnO) and compare results with conventional local density and the Perdew-Burke …