First-principles calculations of hyperfine interaction,binding energy,and quadrupole coupling for shallow donors in silicon

作     者：Michael W.Swift Hartwin Peelaers Sai Mu John J.L.Morton Chris G.Van de Walle 

作者机构：Department of PhysicsUniversity of CaliforniaSanta BarbaraCA 93106-9530USA US Naval Research LaboratoryCenter for Computational Materials ScienceWashingtonDC 20375USA Materials DepartmentUniversity of CaliforniaSanta BarbaraCA 93106-5050USA Department of Physics and AstronomyUniversity of KansasLawrenceKansas 66045USA Department of Electronic and Electrical EngineeringUCLLondonWC1E 7JEUK 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2020年第6卷第1期

页      面：186-194页

核心收录：

学科分类：07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 070202[理学-粒子物理与原子核物理] 0701[理学-数学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：This work was supported in part by the UC Santa Barbara Quantum Foundry through the National Science Foundation“Quantum Materials Science,Engineering and Information(Q-AMASE-i)”program,Award#DMR-1906325 M.W.S.’s work on superhyperfine parameters and exchange splitting was supported by an American Society for Engineering Education(ASEE)fellowship at the US Naval Research Laboratory Use was made of computational facilities purchased with funds from NSF(CNS-1725797)and administered by the Center for Scientific Computing(CSC) The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center(NSF DMR-1720256)at UC Santa Barbara This work also used the Extreme Science and Engineering Discovery Environment(XSEDE),which is supported by NSF grant number ACI-1548562 the National Energy Research Scientific Computing Center,a DOE Office of Science User Facility supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231 

主　　题：density donor hyperfine 

摘      要：Spin qubits based on shallow donors in silicon are a promising quantum information technology with enormous potential scalability due to the existence of robust silicon-processing ***,the most accurate theories of donor electronic structure lack predictive power because of their reliance on empirical fitting parameters,while predictive ab initio methods have so far been lacking in accuracy due to size of the donor wavefunction compared to typical simulation *** show that density functional theory with hybrid and traditional functionals working in tandem can bridge this *** first-principles approach allows remarkable accuracy in binding energies(67 meV for bismuth and 54 meV for arsenic)without the use of empirical *** also obtain reasonable hyperfine parameters(1263 MHz for Bi and 133 MHz for As)and superhyperfine *** demonstrate the importance of a predictive model by showing that hydrostatic strain has much larger effect on the hyperfine structure than predicted by effective mass theory,and by elucidating the underlying mechanisms through symmetry analysis of the shallow donor charge density.