Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor
A characteristic feature of the electronic structure of iron-based superconductors is the shift of experimental electronic bands in comparison to the results of calculations. The temperature dependence of the band structure for FeSe can manifest the mechanism of such shifts, but different studies gi...
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| Date: | 2018 |
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Інститут металофізики ім. Г.В. Курдюмова НАН України
2018
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| Cite this: | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor / Yu.V. Pustovit, V. Brouet, D.A. Chareev, O.A. Kordyuk // Металлофизика и новейшие технологии. — 2018. — Т. 40, № 2. — С. 139-146. — Бібліогр.: 21 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1859856132422500352 |
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| author | Pustovit, Yu.V. Brouet, V. Chareev, D.A. Kordyuk, O.A. |
| author_facet | Pustovit, Yu.V. Brouet, V. Chareev, D.A. Kordyuk, O.A. |
| citation_txt | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor / Yu.V. Pustovit, V. Brouet, D.A. Chareev, O.A. Kordyuk // Металлофизика и новейшие технологии. — 2018. — Т. 40, № 2. — С. 139-146. — Бібліогр.: 21 назв. — англ. |
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| container_title | Металлофизика и новейшие технологии |
| description | A characteristic feature of the electronic structure of iron-based superconductors is the shift of experimental electronic bands in comparison to the results of calculations. The temperature dependence of the band structure for FeSe can manifest the mechanism of such shifts, but different studies give opposite directions for these shifts in the centre of the Brillouin zone. In this paper, we report downward shift of both dxz and dyz bands in Z point within the temperature range 20–160 K. Together with the results of evolution of the electronic structure in A point, such shifts should lead to a break of parity between electron and hole charge carriers that can be interpreted as an increase of electron-carrier density with increasing temperature.
Характерной особенностью электронной структуры сверхпроводников на основе железа является смещение экспериментально полученных зон по сравнению с результатами расчётов. Изменения зонной структуры FeSe с повышением температуры могут объяснить механизмы таких смещений, но результаты разных исследований дают противоположные направления эволюции зонной структуры в центре зоны Бриллюэна. В этой статье мы сообщаем о синхронном смещении dxz- и dyz-зон при повышении температуры в точке Z в температурном диапазоне 20–160 К. С учётом результатов изменений зонной структуры с повышением температуры в точке А такие смещения могут изменять паритет между электронами и дырками, что можно интерпретировать как увеличение концентрации электронов с увеличением температуры.
Характерною особливістю електронної структури надпровідників на основі заліза є зсув експериментально одержаних зон порівняно з результатами розрахунків. Зміни електронної структури FeSe з підвищенням температури можуть пояснити механізми таких зсувів, але результати різних досліджень дають протилежні напрямки еволюції зонної структури у центрі Бріллюенової зони. У цій статті ми повідомляємо про синхронний зсув dxz- та dyz-зон у точці Z у температурному діяпазоні 20–160 К. Із врахуванням результатів змін зонної структури з температурою у точці A такі зсуви можуть змінити паритет між електронами та дірками, що може інтерпретуватись як підвищення густини електронних носіїв з підвищенням температури.
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ЭЛЕКТРОННЫЕ СТРУКТУРА И СВОЙСТВА
PACS numbers: 74.20.Mn, 74.25.Jb, 74.70.Xa, 78.70.-g, 79.60.Bm, 82.80.Pv
Temperature Evolution of Charge Carrier Density in the Centre
of the Brillouin Zone of Fe(Se,Te) Superconductor
Yu. V. Pustovit*, V. Brouet**, D. A. Chareev***,****,*****,
and O. A. Kordyuk*,******
*G. V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine,
36 Academician Vernadsky Blvd.,
UA-03142 Kyiv, Ukraine
**Laboratoire de Physique des Solides, CNRS,
Université Paris-Sud, Université Paris-Saclay,
91405 Orsay Cedex, France
***Institute of Experimental Mineralogy, Russian Academy of Sciences,
4 Academician Osypyan Str.,
142432 Chernogolovka, Moscow Region, Russia
****Ural Federal University,
19 Mira Str.,
620002 Ekaterinburg, Russia
*****Kazan Federal University,
18 Kremlyovskaya Str.,
420008 Kazan, Republic of Tatarstan, Russia
******Kyiv Academic University, N.A.S. and M.E.S. of Ukraine,
36 Academician Vernadsky Blvd.,
UA-03142 Kyiv, Ukraine
A characteristic feature of the electronic structure of iron-based supercon-
ductors is the shift of experimental electronic bands in comparison to the re-
sults of calculations. The temperature dependence of the band structure for
FeSe can manifest the mechanism of such shifts, but different studies give
opposite directions for these shifts in the centre of the Brillouin zone. In this
paper, we report downward shift of both dxz and dyz bands in Z point within
the temperature range 20–160 K. Together with the results of evolution of
Corresponding author: Yurii Valeriyovych Pustovit
E-mail: jura.pustvit@gmail.com
Citation: Yu. V. Pustovit, V. Brouet, D. A. Chareev, and O. A. Kordyuk, Temperature
Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te)
Superconductor, Metallofiz. Noveishie Tekhnol., 40, No. 2: 139–146 (2018),
DOI: 10.15407/mfint.40.02.0139.
Ìåòàëëîôèç. íîâåéøèå òåõíîë. / Metallofiz. Noveishie Tekhnol.
2018, т. 40, № 2, сс. 139–146 / DOI: 10.15407/mfint.40.02.0139
Îттèсêè äîстóïíû íåïîсðåäстâåííî îт èçäàтåëÿ
Ôîтîêîïèðîâàíèå ðàçðåøåíî тîëüêî
â сîîтâåтстâèè с ëèöåíçèåé
2018 ÈÌÔ (Èíстèтóт ìåтàëëîôèçèêè
èì. Ã. Â. Êóðäþìîâà ÍÀÍ Óêðàèíû)
Íàïå÷àтàíî â Óêðàèíå.
139
https://doi.org/10.15407/mfint.40.02.0139
https://doi.org/10.15407/mfint.40.02.0139
140 Yu. V. PUSTOVIT, V. BROUET, D. A. CHAREEV, and O. A. KORDYUK
the electronic structure in A point, such shifts should lead to a break of parity
between electron and hole charge carriers that can be interpreted as an in-
crease of electron-carrier density with increasing temperature.
Key words: angle resolved photoemission spectroscopy (ARPES), curvature
method, electronic structure, iron-based superconductors, FeSe.
Хàðàêтåðíîþ îсîбëèâістþ åëåêтðîííîї стðóêтóðè íàäïðîâіäíèêіâ íà îс-
íîâі çàëіçà є çсóâ åêсïåðèìåíтàëüíî îäåðжàíèх çîí ïîðіâíÿíî ç ðåçóëüтà-
тàìè ðîçðàхóíêіâ. Зìіíè åëåêтðîííîї стðóêтóðè FeSe ç ïіäâèщåííÿì тåì-
ïåðàтóðè ìîжóтü ïîÿсíèтè ìåхàíіçìè тàêèх çсóâіâ, àëå ðåçóëüтàтè ðіç-
íèх äîсëіäжåíü äàþтü ïðîтèëåжíі íàïðÿìêè åâîëþöії çîííîї стðóêтóðè ó
öåíтðі Бðіëëþåíîâîї çîíè. Ó öіé стàтті ìè ïîâіäîìëÿєìî ïðî сèíхðîííèé
çсóâ dxz- тà dyz-çîí ó тî÷öі Z ó тåìïåðàтóðíîìó äіÿïàçîíі 20–160 Ê. Іç âðà-
хóâàííÿì ðåçóëüтàтіâ çìіí çîííîї стðóêтóðè ç тåìïåðàтóðîþ ó тî÷öі A тà-
êі çсóâè ìîжóтü çìіíèтè ïàðèтåт ìіж åëåêтðîíàìè тà äіðêàìè, щî ìîжå
іíтåðïðåтóâàтèсü ÿê ïіäâèщåííÿ гóстèíè åëåêтðîííèх íîсіїâ ç ïіäâèщåí-
íÿì тåìïåðàтóðè.
Ключові слова: åëåêтðîííà сïåêтðîсêîïіÿ ç êóтîâîþ ðîçäіëü÷îþ çäàтíіс-
тþ, ìåтîä êðèâèíè, åëåêтðîííà стðóêтóðà, çàëіçíі íàäïðîâіäíèêè, FeSe.
Хàðàêтåðíîé îсîбåííîстüþ эëåêтðîííîé стðóêтóðû сâåðхïðîâîäíèêîâ íà
îсíîâå жåëåçà ÿâëÿåтсÿ сìåщåíèå эêсïåðèìåíтàëüíî ïîëó÷åííûх çîí ïî
сðàâíåíèþ с ðåçóëüтàтàìè ðàс÷ётîâ. Èçìåíåíèÿ çîííîé стðóêтóðû FeSe с
ïîâûøåíèåì тåìïåðàтóðû ìîгóт îбъÿсíèтü ìåхàíèçìû тàêèх сìåщåíèé,
íî ðåçóëüтàтû ðàçíûх èссëåäîâàíèé äàþт ïðîтèâîïîëîжíûå íàïðàâëåíèÿ
эâîëþöèè çîííîé стðóêтóðû â öåíтðå çîíû Бðèëëþэíà. Â этîé стàтüå ìû
сîîбщàåì î сèíхðîííîì сìåщåíèè dxz- è dyz-çîí ïðè ïîâûøåíèè тåìïåðà-
тóðû â тî÷êå Z â тåìïåðàтóðíîì äèàïàçîíå 20–160 Ê. С ó÷ётîì ðåçóëüтà-
тîâ èçìåíåíèé çîííîé стðóêтóðû с ïîâûøåíèåì тåìïåðàтóðû â тî÷êå А
тàêèå сìåщåíèÿ ìîгóт èçìåíÿтü ïàðèтåт ìåжäó эëåêтðîíàìè è äûðêàìè,
÷тî ìîжíî èíтåðïðåтèðîâàтü êàê óâåëè÷åíèå êîíöåíтðàöèè эëåêтðîíîâ с
óâåëè÷åíèåì тåìïåðàтóðû.
Ключевые слова: ôîтîэëåêтðîííàÿ сïåêтðîсêîïèÿ с óгëîâûì ðàçðåøåíè-
åì, ìåтîä êðèâèçíû, эëåêтðîííàÿ стðóêтóðà, жåëåçíûå сâåðхïðîâîäíèêè,
FeSe.
(Received January 10, 2018)
1. INTRODUCTION
FeSe is one of the most interesting compounds among iron-based su-
perconductors due to interesting physical properties and simplicity of
its crystal structure [1–4]. FeSe is a compensated metal with equal
numbers of holes and electrons, and its calculated electronic structure,
similarly to other iron-based superconductors, consists of 2 holes-like
bands near the Fermi level in the centre of the Brillouin zone (Gamma
TEMPERATURE EVOLUTION OF CHARGE CARRIER DENSITY OF Fe(Se,Te) 141
point) and 2 electrons-like bands in its corners (M-point), which come
from 3d bands of iron. Such topology have been predicted by numerous
density functional theory (DFT) calculations [5, 6] and confirmed by
many experiments [7, 8]. However, there are some differences between
results of calculations and experimentally obtained data.
First, it is a mass enhancement of charge carriers, which is supposed
to be a result of electron correlations and can be explained by dynam-
ical mean-field theory (DMFT) calculations [9–12].
Another difference is a shrinking of experimentally obtained Fermi
surfaces in comparison to DFT calculated ones. Such a shrinking is
supposed to be a result of the shifts of bunches of the hole and electron
bands in the opposite directions, with conservation of parity between
electrons and holes [4, 13, 14]. Namely, the hole bands in the Brillouin
zone centre shift to higher binding energies, and electron bands in M
point (the Brillouin zone corners) to lower binding energies. Such
shifts cannot be obtained within the DMFT calculation framework even
for the simplest iron based superconductor FeSe.
Recent works propose several mechanisms that can explain such
shifts [4, 15–18]. To examine applicability of such mechanisms, the
investigations of the temperature dependence of the band structure of
FeSe compounds have been performed [18–20]. Interestingly, the re-
sults of different investigations give opposite directions for the tem-
perature-induced shits in Z point.
In previous paper [20], it has been shown that the dyz band moves in
opposite direction to the ‘red-blue’ shift expectation and to some re-
cent results [19], but agrees with another experimental data [18]. The
shift of this band cannot affect the size of the hole-like Fermi surface,
as the dyz band does not cross the Fermi level. In this paper, we reveal
downward shift of the dxz and dyz bands in Z point of FeSe. The shift of
the dxz band causes shrinking of the hole-like Fermi surface in the Bril-
louin zone centre. In terms of charge carrier concentration, together
with the results of temperature dependence in A point, such shifts can
be interpreted as appearance of additional electrons in the system.
2. EXPERIMENTAL DETAILS
ARPES spectra have been obtained on CASIOPEE beamline of synchro-
tron Soleil using horizontally polarized radiation with energy 21 eV,
for temperatures 20 K, 100 K, and 160 K. Experimental ARPES spec-
tra for 20 K, 100 K, and 160 K and the results of processing of spectra
with two-dimensional curvature method are presented in Figs. 1–3,
respectively. The hole bands’ top position for different temperatures
was obtained by image processing with two-dimensional curvature
method and are given in Fig. 4.
The crystals Fe1.05Se0.84Te0.16 have been grown in evacuated quartz
142 Yu. V. PUSTOVIT, V. BROUET, D. A. CHAREEV, and O. A. KORDYUK
ampoules using the AlCl3–KCl–NaCl flux technique with a constant
temperature gradient (500°C—temperature of the hot end, ∼ 430°C—
temperature of the cold end, Fe1.3Se0.8Te0.2—composition of the start
load, 6 weeks) [21]. The chemical composition of the Fe(Se,Te) crystals
was determined using a Tescan Vega II XMU scanning electron micro-
scope equipped with an INCA Energy 450 energy-dispersive spectrom-
eter (accelerating voltage—20 kV).
3. RESULTS AND DISCUSSION
ARPES spectra have been obtained for temperature 20 K (lower than
the nematic transition), 100 K (higher but in vicinity to the nematic
transition) and for 160 K.
In case of linear horizontal polarization, both the hole-like dxz and
dyz bands can be seen near the Fermi level. It is in contrast to the results
of the linear vertical polarization, where only one hole dyz band can be
seen due to matrix element effects. The temperature dependence ob-
tained earlier in [20] for dyz band is confirmed by these results. Im-
portant to mention that the dyz band does not cross the Fermi level.
Therefore, temperature induced shift of this band cannot affect the
number of charge carriers. So, it is important to track dependence of
a b
Fig. 1. ARPES spectrum for 20 K (a) and the results of processing of the spec-
trum with the curvature method (b).
TEMPERATURE EVOLUTION OF CHARGE CARRIER DENSITY OF Fe(Se,Te) 143
the dxz band on temperature, because it crosses the Fermi level. The
shift of this band strongly affects the size of the hole Fermi surface. It
is important to say that, in opposite to [7, 8], we do not observe the
splitting of the dxz band for temperatures lower than the temperature
of nematic transition near the Fermi level.
The energies of the tops of the dxz and dyz bands for different tem-
peratures that have been obtained from the spectra are given in Fig. 4.
Several important features of this dependence should be mentioned.
First, binding energy of electrons increases with increase of tempera-
ture for both bands. Second, since there is no additional splitting be-
tween the hole-like bands in temperature range from 20 to 160 K, we
may conclude that the observed shift is a characteristic feature of the
whole electronic structure in Z point.
Other studies give different directions of temperature shifts of the
band structure in Z point, but there is a consensus in determination of
the direction of band structure evolution in A point [18, 19]. In both
studies, the electron-like bands in the Brillouin zone corner move
downwards in energies. So, the area of the electron-like Fermi surfaces
becomes larger. The shrinking of the hole-like Fermi surface in Z point
and the expansion of electron-like of hole-like Fermi surface in A point
change the ratio between area of hole and electron surfaces. It is equiv-
alent to change of charge carrier concentration, although there are ar-
guments [14, 18] that these shifts do not imply a change of stoichiome-
a b
Fig. 2. ARPES spectrum for 100 K (a) and the results of processing of the
spectrum with the curvature method (b).
144 Yu. V. PUSTOVIT, V. BROUET, D. A. CHAREEV, and O. A. KORDYUK
try but are the results of chemical potential shift due to its proximity
to the edges of the bands.
a b
Fig. 3. ARPES spectrum for 160 K (a) and the results of processing of the
spectrum with the curvature method (b).
Fig. 4. Positions of the dxz and dyz bands in Z point from the ARPES spectra
obtained with horizontal polarization (dyz(LH)) and the results for dyz(LV)
from [20].
TEMPERATURE EVOLUTION OF CHARGE CARRIER DENSITY OF Fe(Se,Te) 145
4. CONCLUSIONS
Using photons with horizontal polarization, we have shown that the
both dxz and dyz hole-like bands in Z point move in the same direction
with the same speed, lowering their energy with increasing tempera-
ture. This confirms previous result for dyz band shift obtained from the
spectra measured with vertical polarization [20] but contradicts to the
‘red-blue shift’ model and to some of recent experiments [19]. Taking
into account the expansion of the electron-like Fermi surfaces in the
Brillouin zone corner with temperature, our observation implies the
temperature induced break of the parity between holes and electrons
that should be understood.
ACKNOWLEDGMENTS
This study was supported by the Ukrainian–German grant from the
MES of Ukraine (Project M/20-2017) and RFBR grant No. 16-05-
00938 supported crystal growth experiments.
The work of D.A.Ch. was supported by the program 211 of the Rus-
sian Federation Government (agreement No. 02.A03.21.0006) and by
the Russian Government Program of Competitive Growth of Kazan
Federal University.
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| id | nasplib_isofts_kiev_ua-123456789-140796 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1024-1809 |
| language | English |
| last_indexed | 2025-12-07T15:44:04Z |
| publishDate | 2018 |
| publisher | Інститут металофізики ім. Г.В. Курдюмова НАН України |
| record_format | dspace |
| spelling | Pustovit, Yu.V. Brouet, V. Chareev, D.A. Kordyuk, O.A. 2018-07-15T17:02:54Z 2018-07-15T17:02:54Z 2018 Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor / Yu.V. Pustovit, V. Brouet, D.A. Chareev, O.A. Kordyuk // Металлофизика и новейшие технологии. — 2018. — Т. 40, № 2. — С. 139-146. — Бібліогр.: 21 назв. — англ. 1024-1809 PACS: 74.20.Mn, 74.25.Jb, 74.70.Xa, 78.70.-g, 79.60.Bm, 82.80.Pv DOI: https://doi.org/10.15407/mfint.40.02.0139 https://nasplib.isofts.kiev.ua/handle/123456789/140796 A characteristic feature of the electronic structure of iron-based superconductors is the shift of experimental electronic bands in comparison to the results of calculations. The temperature dependence of the band structure for FeSe can manifest the mechanism of such shifts, but different studies give opposite directions for these shifts in the centre of the Brillouin zone. In this paper, we report downward shift of both dxz and dyz bands in Z point within the temperature range 20–160 K. Together with the results of evolution of the electronic structure in A point, such shifts should lead to a break of parity between electron and hole charge carriers that can be interpreted as an increase of electron-carrier density with increasing temperature. Характерной особенностью электронной структуры сверхпроводников на основе железа является смещение экспериментально полученных зон по сравнению с результатами расчётов. Изменения зонной структуры FeSe с повышением температуры могут объяснить механизмы таких смещений, но результаты разных исследований дают противоположные направления эволюции зонной структуры в центре зоны Бриллюэна. В этой статье мы сообщаем о синхронном смещении dxz- и dyz-зон при повышении температуры в точке Z в температурном диапазоне 20–160 К. С учётом результатов изменений зонной структуры с повышением температуры в точке А такие смещения могут изменять паритет между электронами и дырками, что можно интерпретировать как увеличение концентрации электронов с увеличением температуры. Характерною особливістю електронної структури надпровідників на основі заліза є зсув експериментально одержаних зон порівняно з результатами розрахунків. Зміни електронної структури FeSe з підвищенням температури можуть пояснити механізми таких зсувів, але результати різних досліджень дають протилежні напрямки еволюції зонної структури у центрі Бріллюенової зони. У цій статті ми повідомляємо про синхронний зсув dxz- та dyz-зон у точці Z у температурному діяпазоні 20–160 К. Із врахуванням результатів змін зонної структури з температурою у точці A такі зсуви можуть змінити паритет між електронами та дірками, що може інтерпретуватись як підвищення густини електронних носіїв з підвищенням температури. This study was supported by the Ukrainian–German grant from the MES of Ukraine (Project M/20-2017) and RFBR grant No. 16-05-00938 supported crystal growth experiments. The work of D.A.Ch. was supported by the program 211 of the Rus-sian Federation Government (agreement No. 02.A03.21.0006) and by the Russian Government Program of Competitive Growth of Kazan Federal University. en Інститут металофізики ім. Г.В. Курдюмова НАН України Металлофизика и новейшие технологии Электронные структура и свойства Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor Температурная эволюция плотности носителей заряда в центре зоны Бриллюэна сверхпроводника Fe(Se,Te) Температурна еволюція густини носіїв заряду в центрі зони Бріллюена надпровідника Fe(Se,Te) Article published earlier |
| spellingShingle | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor Pustovit, Yu.V. Brouet, V. Chareev, D.A. Kordyuk, O.A. Электронные структура и свойства |
| title | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor |
| title_alt | Температурная эволюция плотности носителей заряда в центре зоны Бриллюэна сверхпроводника Fe(Se,Te) Температурна еволюція густини носіїв заряду в центрі зони Бріллюена надпровідника Fe(Se,Te) |
| title_full | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor |
| title_fullStr | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor |
| title_full_unstemmed | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor |
| title_short | Temperature Evolution of Charge Carrier Density in the Centre of the Brillouin Zone of Fe(Se,Te) Superconductor |
| title_sort | temperature evolution of charge carrier density in the centre of the brillouin zone of fe(se,te) superconductor |
| topic | Электронные структура и свойства |
| topic_facet | Электронные структура и свойства |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/140796 |
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