CN104462733B - Simulate the data processing method of density of electronic states micro-variations in NTC spinelles - Google Patents
Simulate the data processing method of density of electronic states micro-variations in NTC spinelles Download PDFInfo
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- CN104462733B CN104462733B CN201510010978.0A CN201510010978A CN104462733B CN 104462733 B CN104462733 B CN 104462733B CN 201510010978 A CN201510010978 A CN 201510010978A CN 104462733 B CN104462733 B CN 104462733B
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Abstract
The present invention relates to a kind of visualization data processing method of density of electronic states micro-variations in simulation NTC spinelles, this method is carried out in three steps by means of MATLAB softwares, the first step：Density of electronic states does three-dimensional visualization processing in structure, obtains density of electronic states in the region and changes with the power of temperature；Second step：To the processing of synchronizing of graphics, illustrate the density of states to the sensitivity of temperature and the variation tendency of interaction；3rd step：Asynchronization processing is carried out to synchronous figure, illustrates the sensitivity of density of states relative temperature change.This method is compared with prior art：It is high with visualization, can be with density of electronic states micro-variations in the acquisition spinelle of clear and definite with this method the advantages of high resolution.
Description
Technical field
Negative temperature coefficient is simulated the present invention relates to one kind（NTC）The data processing of density of electronic states micro-variations in spinelle
Method, belongs to field of statistics.
Background technology
In recent years, negative temperature coefficient (NTC) spinelle is presented with its excellent electric conductivity and heat endurance in thermal sensitive ceramics
Field is by close concern.Thermal sensitive ceramics as sensor with optimal sensitivity and heat endurance temperature detection and control
It is ubiquitous in the fields such as system.At present, it is many to study the temperature applicable range for being directed to widening heat-sensitive sensor.Conventional NTC
Stable NTC characteristics are only presented in heat-sensitive sensor in (150K-450K) temperature range.2009, Antonio Feteira were comprehensive
State by containing transition metal oxide (300K-600K）；Rare earth doped element (700K-1100K)；NTC thermal sensitive ceramics materials
Material electrical conduction model is mainly conduction band electrical conduction model, its mainly B on octahedral site3+/B4+Between Spectrametry of Electron Exchange formation
The description of " small polarons great-jump-forward " conduction, but determine the cation distribution and valence distribution of the electric conductivity of NTC spinelles
Model remains dispute so that conduction band electrical conduction mechanism is still not clear.Therefore, inherently explain that nickel manganese base NTC thermal sensitive ceramicses material is former
The transport property of sub- occupy-place problem and electronics, as one of current main path for opening up temperature applicable range of solution.
Currently, many researchs are all from experiment and the transport property of checking reconciliation electron release, but not from microcosmic in theory
The electrons transport property of upper vivid description thermal sensitive ceramic material.Therefore, a kind of visualization density of electronic states micro-variations are found
Processing method be still a great problem.
The content of the invention
It is an object of the present invention to provide in a kind of simulation NTC spinelles density of electronic states micro-variations data processing
Method, this method is carried out in three steps using MATLAB softwares, the first step：Density of electronic states does three-dimensional visualization processing in structure,
Density of electronic states in the region is obtained with the power of temperature to change；Second step：To the processing of synchronizing of graphics, illustrate that state is close
Spend the sensitivity and the variation tendency of interaction to temperature；3rd step：Asynchronization processing is carried out to synchronous figure, illustrates state
The sensitivity of density relative temperature change.This method is compared with prior art：High with visualization, resolution ratio height etc. is excellent
Point, can be with density of electronic states micro-variations in the acquisition spinelle of clear and definite with this method.
The data processing method of density of electronic states micro-variations in simulation NTC spinelles of the present invention, by following step
It is rapid to carry out：
A, the electronic structure that varies with temperature of method simulation NTC spinelles using quantum chemistry, at different temperatures NTC
The local density of state of big small polarons in spinel structure；
B, the change by analyzing energy state density, change in obvious energy range in the density of states, by size pole in system
The local density of state of beggar is divided；
C, using MATLAB softwares, to the local density of state the synchronizing of data of big small polarons in the range of different-energy
Processing, self correlated peak, the intersection peak of the synchronous spectrum of analysis, that is, obtain the density of states to the sensitivity of temperature and the change of interaction
Change trend；
D, asynchronization processing is further carried out to synchronous spectrum, analyze the intersection peak of asynchronous spectrum, obtain the density of states relative to temperature
The speed degree of change is spent, influence of the temperature to electronic response speed is obtained；
In e, energy range different near the Fermi surface, corresponding synchronous spectrum and asynchronous spectrum are analyzed, you can obtain NTC sharp
In spar density of electronic states with temperature micro-variations.
Brief description of the drawings
The NiMn that Fig. 1 is obtained for the present invention using quantum chemical methods after simulation calculating in the range of 50K -1500K2O4
（NMO）In big small polarons local density of state figure（Ni-3d, Mn-3d）, wherein (1) (2), (3) (4) correspond to Ni-3d not
The synchronous spectrum in co-energy region and asynchronous spectrum；(5) (6), (7) (8) correspond to Mn-3d and composed and different in the synchronous of different-energy region
Step spectrum；
The NiV that Fig. 2 is obtained for the present invention using quantum chemical methods after simulation calculating in the range of 50K -1500K2O4
（NVO）In big small polarons local density of state figure（Ni-3d, V-3d）, wherein (1) (2), (3) (4) correspond to Ni-3d not
The synchronous spectrum in co-energy region and asynchronous spectrum；(5) (6), (7) (8) correspond to V-3d and composed and different in the synchronous of different-energy region
Step spectrum；
The NiTa that Fig. 3 is obtained for the present invention using quantum chemical methods after simulation calculating in the range of 50K -1500K2O4
（NTO）In big small polarons local density of state figure（Ni-3d, Ta-3d）, wherein (1) (2), (3) (4) correspond to Ni-3d not
The synchronous spectrum in co-energy region and asynchronous spectrum；(5) (6), (7) (8) correspond to Ta-3d and composed and different in the synchronous of different-energy region
Step spectrum.
Embodiment
Embodiment 1
A, the method simulation calculating NTC-NiMn using quantum chemistry2O4（NMO）Small polarons in spinel structure（On four sides
Body space）In Ni and large polaron（Octahedral interstice）In the energy state densities that vary with temperature of Mn；
B, near Fermi surface, Ni -1eV -2eV and -7eV--1eV, Mn -1eV -2eV and -7eV--
The local density of state in 1eV energy ranges（PDOS）Variation with temperature is substantially, close by the localized modes of big small polarons in system
Degree（PDOS）Divided in corresponding energy range；
C, using MATLAB softwares, to the local density of state of big small polarons in corresponding energy range（PDOS）Data
Synchronizing processing, obtains synchronous spectrum.The 1eV in small polarons, -3eV are clearly visible in synchronously spectrum, -5.6eV places
Significant change occurs for density of electronic states；- the 6.3eV in large polaron, 3.5eV show density of electronic states at this energy with
Easily it is influenced by temperature, in small polarons（0eV, 0.8eV）,（- 3eV, -5.6eV）Intersection intersects peak just, to show energy
In the range of density of electronic states variation tendency it is identical；
D, asynchronization processing is further carried out to synchronous spectrum, obtain asynchronous spectrum.Model is seen in small polarization in asynchronous spectrum
In asynchronous spectrum in son（- 0.5eV, 0.6eV）,（1.3eV, 0.7eV）,（- 3eV, -2.8eV）,（- 3eV, -1.3eV）,（-
2.3eV, -1.5eV）,（- 1.5eV, -1eV）The asynchronous intersection peak at place；In asynchronous spectrum in large polaron（- 1.6eV ,-
3.7eV）,（- 2.8eV, -3.7eV）,（- 3.7eV, -6.7eV）,（- 3.7eV, -5eV）,（3.6eV, 2.8eV）,（4.2eV,
3.5eV）,（4.2eV, 3.7eV）The asynchronous intersection peak at place, shows that the different-energy infall density of states is fast relative to temperature change
Slow degree, has obtained influence of the temperature to electronic response speed；
E, the small polarons near Fermi surface（- 0.5eV, 0.6eV）,（- 1eV, -1.5eV）The asynchronous spectrum in place is negative corresponding
Synchronous spectrum is just, to show that -0.5eV and -1eV locates the local density of state（PDOS）Change lag behind 0.6eV and -1.5eV local
The density of states（PDOS）Change；（0.7eV, 1.3eV）,（- 1.5eV, -1eV）The asynchronous spectrum in place is that just corresponding synchronous spectrum is just table
Bright -0.7eV and -1.5eV locates the local density of state（PDOS）Change first after 1.3eV He -1eV the local density of state（PDOS）'s
Change, large polaron（- 1.6eV, -3.7eV）,（3.6eV, 2.8eV）The asynchronous spectrum in place is that negative corresponding synchronous spectrum is just, show-
0.5eV and -1eV locates the local density of state（PDOS）Change lag behind the 0.6eV and -1.5eV local density of state（PDOS）Change
Change, that is, obtain NTC-NiMn2O4In spinelle density of electronic states with temperature micro-variations trend.As can be seen from Figure 1
NiMn2O4In the big small polarons correspondence local density of state with temperature sensitivity and variation tendency.
Embodiment 2
A, the method simulation calculating NTC-NiV using quantum chemistry2O4（NVO）Small polarons in spinel structure（Tetrahedron
Gap）In Ni and large polaron（Octahedral interstice）In the energy state densities that vary with temperature of V；
B, near Fermi surface, Ni 0eV -3eV and -7eV -0eV, V 0eV -5eV and -8eV -0eV energy
In the range of the local density of state（PDOS）Variation with temperature is obvious, by the local density of state of big small polarons in system（PDOS）
Divided in corresponding energy range；
C, using MATLAB softwares, to the local density of state of big small polarons in corresponding energy range（PDOS）Data
Synchronizing processing, obtains synchronous spectrum.0.8eV, 1.8eV in small polarons are clearly visible in synchronously spectrum,
Significant change occurs for the density of electronic states at 3eV, -3.2eV, -6.2eV place；2eV, 4.5eV, -5eV in large polaron, -
1.5eV, -2.8eV, -7eV show density of electronic states at this energy with being easily influenced by temperature.In small polarons
（0.8eV, 2.8eV）,（1.8eV, 2.8eV）；In large polaron（- 0.5eV, -2.8eV）,（- 0.5eV, -7.2eV）,（-
2.8eV, -7.2eV）Intersection intersects peak just, to show that the density of electronic states variation tendency in energy range is identical；（-
1.4eV, -2eV）It is negative that intersection, which intersects peak, shows that the density of electronic states variation tendency in energy range is opposite；
D, asynchronization processing is further carried out to synchronous spectrum, obtain asynchronous spectrum.Model is seen in small polarization in asynchronous spectrum
In asynchronous spectrum in son（0.8eV, 2.8eV）,（1.8eV, 2.8eV）The asynchronous intersection peak at place；Asynchronous spectrum in large polaron
In（- 0.5eV, -0.8eV）,（1.3eV, 2.8eV）,（2.3eV, 1.8eV）,（- 1.5eV, -1eV）The asynchronous intersection peak at place is negative
（1.8eV, 1.3eV）,（- 0.5eV, -1.5eV）The asynchronous intersection peak at place is just, to show that the different-energy infall density of states is relative
In the speed degree of temperature change, influence of the temperature to electronic response speed has been obtained；
E, in the small polarons near Fermi surface（0.8eV, 2.8eV）The asynchronous spectrum in place be negative corresponding synchronous spectrum be just,
Show the local density of state at 0.8eV（PDOS）Change lag behind the 2.8eV local density of state（PDOS）Change；（1.8eV,
2.8eV）The asynchronous spectrum in place is that just corresponding synchronous spectrum is just, to show the local density of state at 1.8eV（PDOS）Change first after
The 2.8eV local density of state（PDOS）Change, in large polaron（- 0.5eV, -0.8eV）,（1.3eV, 2.8eV）The asynchronous spectrum in place
It is just, to show the local density of state at -0.5eV and 1.3eV for negative corresponding synchronous spectrum（PDOS）Change lag behind -0.8eV and
The 2.8eV local density of state（PDOS）Change；（1.8eV, 1.3eV）,（1.3eV, 2.8eV）The asynchronous spectrum in place is just corresponding same
Step spectrum is just, to show the local density of state at 1.8eV and 1.3eV（PDOS）Change first after 1.3eV and 2.8eV PDOS change
Change the change of the synchronous spectrum and asynchronous spectrum at further analysis different-energy, that is, obtain NTC-NiV2O4Electronics in spinel structure
The density of states with temperature micro-variations trend.As can be seen from Figure 2 NiV2O4In the big small polarons correspondence local density of state with temperature
The sensitivity and variation tendency of degree.
Embodiment 3
A, the method simulation calculating NTC-NiTa using quantum chemistry2O4（NTO）Small polarons in spinel structure（On four sides
Body space）In Ni and large polaron（Octahedral interstice）In the energy state densities that vary with temperature of Ta；
B, near Fermi surface, Ni 0eV -2.5eV and -8eV -0eV, Ta 1eV -2eV and -7eV -0eV
The local density of state in energy range（PDOS）Variation with temperature is obvious, by the local density of state of big small polarons in system
（PDOS）Divided in corresponding energy range；
C, using MATLAB softwares, to the local density of state of big small polarons in corresponding energy range（PDOS）Data
Synchronizing processing, obtains synchronous spectrum.It is clearly visible in obtained synchronous figure in synchronously spectrum in small polarization
Significant change occurs for the density of electronic states at 3eV in son, -2.4eV, -4.2eV, -6.2eV place；The 1.6eV in large polaron ,-
1.1eV, -3.2eV, -6.2eV show density of electronic states at this energy with being easily influenced by temperature, in small polarons
（2.4eV, 6.2eV）；In large polaron（- 1.2eV, -6.2eV）Intersection intersects peak just, to show the electricity in energy range
Sub- density of states variation tendency is identical；
D, asynchronization processing is further carried out to synchronous spectrum, obtain asynchronous spectrum.Model is seen in small polarization in asynchronous spectrum
In asynchronous spectrum in son（2.1eV, 1.5eV）,（3eV, 2.1eV）,（- 1eV, -6.5eV）,（- 1eV, 2eV）The asynchronous intersection at place
Peak；In asynchronous spectrum in large polaron（1.2eV, 0eV）,（1.8eV, 0.8eV）,（3eV, 0.8eV）,（2.2eV, 1.8eV）,
（- 0.6eV, -1.8eV）,（- 1.6eV, -1.8eV）Place asynchronous intersection peak, show the different-energy infall density of states relative to
The speed degree of temperature change, has obtained influence of the temperature to electronic response speed；
E, in small polarons near Fermi surface（2.1eV, 1.5eV）,（- 1eV, -2.2eV）The asynchronous spectrum in place is just corresponding
Synchronous spectrum is just, to show that 2.1eV and -1eV locates the PDOS local density of state of the change prior to 1.5eV He -2.2eV（PDOS）Change
Change；（3eV, 2.1eV）The asynchronous spectrum in place is that just corresponding synchronous spectrum is negative, shows the local density of state at 3eV（PDOS）Change it is stagnant
After the 2.1eV local density of state（PDOS）Change；In large polaron（1.2eV, 0eV）,（1.8eV, -2.2eV）Place is asynchronous
Spectrum be negative corresponding synchronous spectrum be just, and（- 0.6eV, -1.8eV）,（- 1.6eV, -1.8eV）The asynchronous spectrum in place is negative corresponding same
Step spectrum is just, to show the local density of state at 1.2eV, 1.8eV, -0.6eV, 1.6eV（PDOS）Change lag behind 0eV,
2.1eV, -1.8eV, the 1.8eV local density of state（PDOS）Change, the further synchronous spectrum at analysis different-energy and asynchronous
The change of spectrum, that is, obtain NTC-NiTa2O4In spinelle density of electronic states with temperature micro-variations trend.Can from Fig. 3
Go out NiTa2O4In the big small polarons correspondence local density of state with temperature sensitivity and variation tendency.
Claims (1)
1. the data processing method of density of electronic states micro-variations in a kind of simulation NTC spinelles, it is characterised in that by following step
It is rapid to carry out：
A, the electronic structure varied with temperature using the method simulation NTC spinelles of quantum chemistry, NTC points are brilliant at different temperatures
The local density of state of big small polarons in stone structure；
B, the change by analyzing energy state density, change in obvious energy range in the density of states, by big small polarons in system
The local density of state divided；
C, using MATLAB softwares, to the local density of state synchronizing of the data place of big small polarons in the range of different-energy
Reason, self correlated peak, the intersection peak of the synchronous spectrum of analysis, that is, obtain the density of states to the sensitivity of temperature and the change of interaction
Trend；
D, asynchronization processing is further carried out to synchronous spectrum, analyze the intersection peak of asynchronous spectrum, obtain the density of states and become relative to temperature
The speed degree of change, obtains influence of the temperature to electronic response speed；
In e, energy range different near the Fermi surface, corresponding synchronous spectrum and asynchronous spectrum are analyzed, you can obtain NTC spinelles
Interior density of electronic states with temperature micro-variations.
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| CN101328062A (en) * | 2008-07-23 | 2008-12-24 | 合肥三晶电子有限公司 | Negative temperature coefficient two-phase composite thermistor composition and preparation thereof |
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