Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database

被引：4

作者：

Davidsson, Joel ^{[1
]}

Stenlund, William ^{[1
]}

Parackal, Abhijith S. ^{[1
]}

Armiento, Rickard ^{[1
]}

Abrikosov, Igor A. ^{[1
]}

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden

来源：

NPJ COMPUTATIONAL MATERIALS | 2024年 / 10卷 / 01期

基金：

瑞典研究理事会;

关键词：

AB-INITIO; MAGNETIC-RESONANCE; VIBRONIC BAND; COLOR-CENTERS; QUANTUM; ELECTRON; TRANSITION; DYNAMICS; SYMMETRY; PLATFORM;

D O I：

10.1038/s41524-024-01292-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Color centers in diamond are at the forefront of the second quantum revolution. A handful of defects are in use, and finding ones with all the desired properties for quantum applications is arduous. By using high-throughput calculations, we screen 21,607 defects in diamond and collect the results in the ADAQ database. Upon exploring this database, we find not only the known defects but also several unexplored defects. Specifically, defects containing sodium stand out as particularly relevant because of their high spins and predicted improved optical properties compared to the NV center. Hence, we studied these in detail, employing high-accuracy theoretical calculations. The single sodium substitutional (NaC) has various charge states with spin ranging from 0.5 to 1.5, ZPL in the near-infrared, and a high Debye-Waller factor, making it ideal for biological quantum applications. The sodium vacancy (NaV) has a ZPL in the visible region and a potential rare spin-2 ground state. Our results show sodium implantation yields many interesting spin defects that are valuable additions to the arsenal of point defects in diamond studied for quantum applications.

引用

页数：9

共 112 条

[51] Germanium-Vacancy Single Color Centers in Diamond [J].

Iwasaki, Takayuki ;

Ishibashi, Fumitaka ;

Miyamoto, Yoshiyuki ;

Doi, Yuki ;

Kobayashi, Satoshi ;

Miyazaki, Takehide ;

Tahara, Kosuke ;

Jahnke, Kay D. ;

Rogers, Lachlan J. ;

Naydenov, Boris ;

Jelezko, Fedor ;

Yamasaki, Satoshi ;

Nagamachi, Shinji ;

Inubushi, Toshiro ;

Mizuochi, Norikazu ;

Hatano, Mutsuko .

SCIENTIFIC REPORTS, 2015, 5

[52] Single spin states in a defect center resolved by optical spectroscopy [J].

Jelezko, F ;

Popa, I ;

Gruber, A ;

Tietz, C ;

Wrachtrup, J ;

Nizovtsev, A ;

Kilin, S .

APPLIED PHYSICS LETTERS, 2002, 81 (12) :2160-2162

[53] The quantum internet [J].

Kimble, H. J. .

NATURE, 2008, 453 (7198) :1023-1030

[54] ESR studies of the negative divacancy in irradiated type-I diamonds [J].

Kirui, JK ;

van Wyk, JA ;

Hoch, MJR .

[55] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[56] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[57] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[58] Strong Zero-Phonon Transition from Point Defect-Stacking Fault Complexes in Silicon Carbide Nanowires [J].

Lee, Jin Hee ;

Jeon, Woong Bae ;

Moon, Jong Sung ;

Lee, Junghyun ;

Han, Sang-Wook ;

Bodrog, Zoltan ;

Gali, Adam ;

Lee, Sang-Yun ;

Kim, Je-Hyung .

NANO LETTERS, 2021, 21 (21) :9187-9194

[59]

Lee SY, 2013, NAT NANOTECHNOL, V8, P487, DOI [10.1038/nnano.2013.104, 10.1038/NNANO.2013.104]

[60] Surface NMR using quantum sensors in diamond [J].

Liu, Kristina S. ;

Henning, Alex ;

Heindl, Markus W. ;

Allert, Robin D. ;

Bartl, Johannes D. ;

Sharp, Ian D. ;

Rizzato, Roberto ;

Bucher, Dominik B. .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2022, 119 (05)

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