First-principles study of electronic structure and optical properties of Er:Lu

In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional the...
Ausführliche Beschreibung

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Autor*in:	Zhang, Xian [verfasserIn] Zhao, Honglei [verfasserIn] Gao, Sen [verfasserIn] Zeng, Qingfeng [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	Electronic structure First principles Optical property Er:Lu Rare earths

Übergeordnetes Werk:	Enthalten in: Journal of rare earths - Beijing : Elsevier, 2006, 39, Seite 453-459
Übergeordnetes Werk:	volume:39 ; pages:453-459

DOI / URN:	10.1016/j.jre.2020.03.001

Katalog-ID:	ELV005700752

Internformat


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245	1	0	\|a First-principles study of electronic structure and optical properties of Er:Lu
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520			\|a In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3.
650		4	\|a Electronic structure
650		4	\|a First principles
650		4	\|a Optical property
650		4	\|a Er:Lu
650		4	\|a Rare earths
700	1		\|a Zhao, Honglei \|e verfasserin \|4 aut
700	1		\|a Gao, Sen \|e verfasserin \|4 aut
700	1		\|a Zeng, Qingfeng \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Journal of rare earths \|d Beijing : Elsevier, 2006 \|g 39, Seite 453-459 \|h Online-Ressource \|w (DE-627)513219870 \|w (DE-600)2238797-3 \|w (DE-576)284926779 \|x 2509-4963 \|7 nnns
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912			\|a GBV_ILN_74
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912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
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912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_224
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
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912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2147
912			\|a GBV_ILN_2148
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
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912			\|a GBV_ILN_2470
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912			\|a GBV_ILN_2522
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912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
936	b	k	\|a 35.45 \|j Übergangselemente und ihre Verbindungen
951			\|a AR
952			\|d 39 \|h 453-459

Indexfelder

author_variant	x z xz h z hz s g sg q z qz
matchkey_str	article:25094963:2020----::ispicpesuyflcrnctutradpi
hierarchy_sort_str	2020
bklnumber	35.45
publishDate	2020
allfields	10.1016/j.jre.2020.03.001 doi (DE-627)ELV005700752 (ELSEVIER)S1002-0721(19)30991-3 DE-627 ger DE-627 rda eng 610 DE-600 35.45 bkl Zhang, Xian verfasserin aut First-principles study of electronic structure and optical properties of Er:Lu 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3. Electronic structure First principles Optical property Er:Lu Rare earths Zhao, Honglei verfasserin aut Gao, Sen verfasserin aut Zeng, Qingfeng verfasserin aut Enthalten in Journal of rare earths Beijing : Elsevier, 2006 39, Seite 453-459 Online-Ressource (DE-627)513219870 (DE-600)2238797-3 (DE-576)284926779 2509-4963 nnns volume:39 pages:453-459 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.45 Übergangselemente und ihre Verbindungen AR 39 453-459
spelling	10.1016/j.jre.2020.03.001 doi (DE-627)ELV005700752 (ELSEVIER)S1002-0721(19)30991-3 DE-627 ger DE-627 rda eng 610 DE-600 35.45 bkl Zhang, Xian verfasserin aut First-principles study of electronic structure and optical properties of Er:Lu 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3. Electronic structure First principles Optical property Er:Lu Rare earths Zhao, Honglei verfasserin aut Gao, Sen verfasserin aut Zeng, Qingfeng verfasserin aut Enthalten in Journal of rare earths Beijing : Elsevier, 2006 39, Seite 453-459 Online-Ressource (DE-627)513219870 (DE-600)2238797-3 (DE-576)284926779 2509-4963 nnns volume:39 pages:453-459 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.45 Übergangselemente und ihre Verbindungen AR 39 453-459
allfields_unstemmed	10.1016/j.jre.2020.03.001 doi (DE-627)ELV005700752 (ELSEVIER)S1002-0721(19)30991-3 DE-627 ger DE-627 rda eng 610 DE-600 35.45 bkl Zhang, Xian verfasserin aut First-principles study of electronic structure and optical properties of Er:Lu 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3. Electronic structure First principles Optical property Er:Lu Rare earths Zhao, Honglei verfasserin aut Gao, Sen verfasserin aut Zeng, Qingfeng verfasserin aut Enthalten in Journal of rare earths Beijing : Elsevier, 2006 39, Seite 453-459 Online-Ressource (DE-627)513219870 (DE-600)2238797-3 (DE-576)284926779 2509-4963 nnns volume:39 pages:453-459 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.45 Übergangselemente und ihre Verbindungen AR 39 453-459
allfieldsGer	10.1016/j.jre.2020.03.001 doi (DE-627)ELV005700752 (ELSEVIER)S1002-0721(19)30991-3 DE-627 ger DE-627 rda eng 610 DE-600 35.45 bkl Zhang, Xian verfasserin aut First-principles study of electronic structure and optical properties of Er:Lu 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3. Electronic structure First principles Optical property Er:Lu Rare earths Zhao, Honglei verfasserin aut Gao, Sen verfasserin aut Zeng, Qingfeng verfasserin aut Enthalten in Journal of rare earths Beijing : Elsevier, 2006 39, Seite 453-459 Online-Ressource (DE-627)513219870 (DE-600)2238797-3 (DE-576)284926779 2509-4963 nnns volume:39 pages:453-459 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.45 Übergangselemente und ihre Verbindungen AR 39 453-459
allfieldsSound	10.1016/j.jre.2020.03.001 doi (DE-627)ELV005700752 (ELSEVIER)S1002-0721(19)30991-3 DE-627 ger DE-627 rda eng 610 DE-600 35.45 bkl Zhang, Xian verfasserin aut First-principles study of electronic structure and optical properties of Er:Lu 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3. Electronic structure First principles Optical property Er:Lu Rare earths Zhao, Honglei verfasserin aut Gao, Sen verfasserin aut Zeng, Qingfeng verfasserin aut Enthalten in Journal of rare earths Beijing : Elsevier, 2006 39, Seite 453-459 Online-Ressource (DE-627)513219870 (DE-600)2238797-3 (DE-576)284926779 2509-4963 nnns volume:39 pages:453-459 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.45 Übergangselemente und ihre Verbindungen AR 39 453-459
language	English
source	Enthalten in Journal of rare earths 39, Seite 453-459 volume:39 pages:453-459
sourceStr	Enthalten in Journal of rare earths 39, Seite 453-459 volume:39 pages:453-459
format_phy_str_mv	Article
bklname	Übergangselemente und ihre Verbindungen
institution	findex.gbv.de
topic_facet	Electronic structure First principles Optical property Er:Lu Rare earths
dewey-raw	610
isfreeaccess_bool	false
container_title	Journal of rare earths
authorswithroles_txt_mv	Zhang, Xian @@aut@@ Zhao, Honglei @@aut@@ Gao, Sen @@aut@@ Zeng, Qingfeng @@aut@@
publishDateDaySort_date	2020-01-01T00:00:00Z
hierarchy_top_id	513219870
dewey-sort	3610
id	ELV005700752
language_de	englisch
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author	Zhang, Xian
spellingShingle	Zhang, Xian ddc 610 bkl 35.45 misc Electronic structure misc First principles misc Optical property misc Er:Lu misc Rare earths First-principles study of electronic structure and optical properties of Er:Lu
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topic_title	610 DE-600 35.45 bkl First-principles study of electronic structure and optical properties of Er:Lu Electronic structure First principles Optical property Er:Lu Rare earths
topic	ddc 610 bkl 35.45 misc Electronic structure misc First principles misc Optical property misc Er:Lu misc Rare earths
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title	First-principles study of electronic structure and optical properties of Er:Lu
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title_full	First-principles study of electronic structure and optical properties of Er:Lu
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author_browse	Zhang, Xian Zhao, Honglei Gao, Sen Zeng, Qingfeng
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title_sort	first-principles study of electronic structure and optical properties of er:lu
title_auth	First-principles study of electronic structure and optical properties of Er:Lu
abstract	In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3.
abstractGer	In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3.
abstract_unstemmed	In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations under the framework of density functional theory. Based on the experimental and calculated results, the structure of Lu2O3 was established. The calculated results show that doping by Er3+ can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu2O3. As the doping concentration of Er3+ increases, the energy of the valence band electrons excited to the conduction band decreases, and the transition is more likely to occur. The absorption coefficient, reflectance, and electron energy loss spectroscopy are bathochromic shifted. The Lu2-x Er x O3 (0 < x ≤ 0.09375) system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions. Our calculations therefore show that rare earth Er3+ doping can effectively regulate the electronic structure and optical properties of Lu2O3.
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title_short	First-principles study of electronic structure and optical properties of Er:Lu
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author2	Zhao, Honglei Gao, Sen Zeng, Qingfeng
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doi_str	10.1016/j.jre.2020.03.001
up_date	2024-07-06T18:51:49.277Z
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score	7.400221

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First-principles study of electronic structure and optical properties of Er:Lu

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