This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Research Article
Prutthipong Tsuppayakorn-aek
Chulalongkorn University
Corresponding Author
License:
This work is licensed under a CC BY 4.0 License. Read Full License
The phase stability of the hafnium dioxide compounds HfO2, a novel
material with a wide range of application due to its versatility and biocompatibility,
is predicted to be achievable by using evolutionary technique, based on first-principles
calculations. Herein, the candidate structure of HfO2 is revealed to adopt a tetragonal
structure under high-pressure phase with P4/nmm space group. This evidently
confirms the stability of the HfO2 structures, since the decomposition into the
component elements under pressure does not occur until the pressure is at least
200GPa. Moreover, phonon calculations can confirm that the P4/nmm structure is
dynamically stable. The P4/nmm structure is mainly attributed to the semiconducting
property within using the Perdew{Burke{Ernzerhof, the modified Becke-Johnson
exchange potential in combination with the generalized gradient approximations, and
the quasi-particle GW approximation, respectively. Our calculation manifests that the
P4/nmm structure likely to be metal above 200GPa, arising particularly from GW
approximation. The remarkable results of this work provide more understanding of
the high-pressure structure for designing metal-oxide-based semiconducting materials.
Keywords
Density Functional Theory, High Pressure, GW approsimation
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This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Research Article
Prutthipong Tsuppayakorn-aek
Chulalongkorn University
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 21 Sep, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Hard Condensed-matter Physics
License:
This work is licensed under a CC BY 4.0 License. Read Full License
The phase stability of the hafnium dioxide compounds HfO2, a novel
material with a wide range of application due to its versatility and biocompatibility,
is predicted to be achievable by using evolutionary technique, based on first-principles
calculations. Herein, the candidate structure of HfO2 is revealed to adopt a tetragonal
structure under high-pressure phase with P4/nmm space group. This evidently
confirms the stability of the HfO2 structures, since the decomposition into the
component elements under pressure does not occur until the pressure is at least
200GPa. Moreover, phonon calculations can confirm that the P4/nmm structure is
dynamically stable. The P4/nmm structure is mainly attributed to the semiconducting
property within using the Perdew{Burke{Ernzerhof, the modified Becke-Johnson
exchange potential in combination with the generalized gradient approximations, and
the quasi-particle GW approximation, respectively. Our calculation manifests that the
P4/nmm structure likely to be metal above 200GPa, arising particularly from GW
approximation. The remarkable results of this work provide more understanding of
the high-pressure structure for designing metal-oxide-based semiconducting materials.
This preprint is available for download as a PDF.
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