2008 journal article

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems

JOURNAL OF COMPUTATIONAL CHEMISTRY, 29(13), 2187–2209.

By: D. Dai n, H. Xiang n & M. Whangbo n

author keywords: spin-orbit coupling; magnetic properties; spin angular momentum; orbital angular momentum
TL;DR: This review surveyed quantum mechanical descriptions on how these states are affected by spin‐ orbit coupling and attempted to provide a conceptual framework with which to think about spin‐orbit coupling and its applications. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2008 journal article

On the anisotropy of the magnetic properties of CsYbZnSe3

INORGANIC CHEMISTRY, 47(5), 1687–1692.

By: G. Chan n, C. Lee n, D. Dai n, M. Whangbo n & J. Ibers n

TL;DR: First-principles electronic structure calculations with and without inclusion of spin-orbit coupling effects show that the spins of CsYbZnSe 3 prefer to orient along [010] rather than along either [100] or [001] of this orthorhombic material and that the spin exchange between adjacent Yb3+ ions along [ 100] is substantially antiferromagnetic. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2007 journal article

Characterization of the crystal and magnetic structures of the mixed-anion coordination polymer Cu(HCO2)(NO3)(pyz) {pyz = pyrazine} by X-ray diffraction, ac magnetic susceptibility, dc magnetization, muon-spin relaxation, and spin dimer analysis

INORGANIC CHEMISTRY, 46(1), 213–220.

By: J. Manson*, T. Lancaster*, J. Schlueter*, S. Blundell*, M. Brooks*, F. Pratt*, C. Nygren*, H. Koo*, D. Dai*, M. Whangbo*

TL;DR: The mixed-anion coordination polymer Cu(HCO2)(NO3)(pyz) was synthesized, its crystal structure was determined by X-ray diffraction, and its magnetic structure was characterized by ac susceptibility, dc magnetization, muon-spin relaxation, and spin dimer analysis. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2007 journal article

On the relevance of an antiferromagnetic dimer model for the spin-gapped magnetic solids Cu(terpy)Mo2O7 and Cu(OH)(p-pyc)H2O

INORGANIC CHEMISTRY, 46(7), 2498–2502.

By: H. Koo*, C. Lee n, G. Wilson-Short n, D. Dai n & M. Whangbo n

TL;DR: This analysis shows that an antiferromagnetic dimer model is correct for both compounds because of the anisotropic overlap between the magnetic orbitals of their Cu2+ sites. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8(3), 340–346.

By: H. Lu*, D. Dai n, P. Yang* & L. Li*

MeSH headings : Electrons; Inorganic Chemicals / chemistry; Ions; Models, Chemical; Models, Statistical; Quantum Theory
TL;DR: An approach to study the atomic properties in molecules, in which the molecular orbitals are expressed in terms of the optimized minimal atomic orbitals, which can improve the numerical stability and accuracy of the original Mulliken population analysis. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Comparison of the crystal structures and magnetic properties of the low- and high-temperature forms of AgCuPO4: Crystal structure determination, magnetic susceptibility measurements, and spin dimer analysis

INORGANIC CHEMISTRY, 45(14), 5501–5509.

By: H. Ben Yahia*, E. Gaudin*, J. Darriet*, D. Dai* & M. Whangbo*

TL;DR: The analysis indicates that the spin lattice of alpha-AgCuPO4 would be better described by a two-dimensional net made up of weakly interacting alternating chains, and that the strongest spin exchange in both forms of Ag CuPO4 comes from a super-superexchange path. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Electronic structure analysis of the difference between Cs2AgF4 and Rb2MnF4 in their magnetic properties and single-crystal structure determination of Rb2MnF4

CHEMISTRY OF MATERIALS, 18(14), 3281–3286.

By: D. Dai*, M. Whangbo*, J. Koehler, C. Hoch & A. Villesuzanne*

UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Source: Web Of Science
Added: August 6, 2018

2006 journal article

On the conflicting pictures of magnetism for the frustrated triangular lattice antiferromagnet CuFeO2

CHEMISTRY OF MATERIALS, 18(5), 1268–1274.

By: M. Whangbo n, D. Dai n, K. Lee* & R. Kremer*

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2006 journal article

On the disorder of the Cl atom position in and its probable effect on the magnetic properties of (CuCl)LaNb2O7

INORGANIC CHEMISTRY, 45(16), 6227–6234.

By: M. Whangbo n & D. Dai n

TL;DR: This study suggests that the CuCl4O2 octahedra of each CuClO2 layer should be arranged such that the resulting spin lattice does not have uniform chains but ring clusters containing an even number of Cu atoms. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2006 journal article

On the origin of the metallic and anisotropic magnetic properties of NaxCoO2 (x approximate to 0.75)

INORGANIC CHEMISTRY, 45(15), 5989–5995.

By: M. Whangbo n, D. Dai n & R. Kremer*

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Analysis of the effect of spin-orbit coupling on the electronic structure and excitation spectrum of the Bi-2(2-) anion in (K-crypt)(2)Bi-2 on the basis of relativistic electronic structure calculations

JOURNAL OF PHYSICAL CHEMISTRY A, 109(8), 1675–1683.

By: D. Dai*, M. Whangbo*, A. Ugrinov, S. Sevov, F. Wang, L. Li, A. Villesuzanne*, A. Alekseyev, H. Liebermann, R. Buenker

TL;DR: The extent of spin-orbit coupling, brought about by the relativistic effect, increases steadily in the order N < P < As < Sb < Bi such that the "closed-shell" state is more stable than the "open- shell" state for Bi2(2-). (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Analysis of the spin exchange interactions and the ordered magnetic structures of lithium transition metal phosphates LiMPO4 (M = Mn, Fe, Co, Ni) with the olivine structure

INORGANIC CHEMISTRY, 44(7), 2407–2413.

By: D. Dal, M. Whangbo*, H. Koo*, X. Rocquefelte, S. Jobic & A. Villesuzanne*

TL;DR: The olivine-type compounds LiMPO4 (M = Mn, Fe, Co, Ni) consist of MO4 layers made up of corner-sharing MO6 octahedra of high-spin M2+ ions that are antiferromagnetically coupled by the spin exchange J2, in agreement with available experimental data. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Analysis of the uniaxial magnetic properties of high-spin d(6) ions at trigonal prism and linear two-coordinate sites: Uniaxial magnetic properties of Ca3Co2O6 and Fe[C(SiMe3)(3)](2)

INORGANIC CHEMISTRY, 44(12), 4407–4414.

By: D. Dai n & M. Whangbo n

Source: Web Of Science
Added: August 6, 2018

2005 journal article

Dramatic variation of magnetic exchange through double end-on azide bridges in a series of ladder-like copper(II) coordination polymers

INORGANIC CHEMISTRY, 44(3), 638–648.

TL;DR: It is shown that the nature and geometry of the nonbridging ligands can have a strong influence on the sign and strength of the spin exchange interaction between Cu2+ ions connected by double end-on azide bridges. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Fermi-energy and minimum diameter for metallic silver cluster

International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 19(15-17), 2404–2408.

By: B. Huang, Y. Dai, R. Long, C. Yan & D. Dai

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Importance of supersuperexchange interactions in determining the dimensionality of magnetic properties. Determination of strongly interacting spin exchange paths in A(2)CU(PO4)(2) (A = Ba, Sr), ACuP(2)O(7) (Ba, Ca, Sr, Pb), CaCuGe2O6, and Cu2UO2(PO4)(2) on the basis of qualitative spin dimer analysis

INORGANIC CHEMISTRY, 44(12), 4359–4365.

By: H. Koo*, D. Dai n & M. Whangbo n

TL;DR: Supersuperexchange interactions are found to be crucial in determining the dimensionality of magnetic properties of these magnetic oxides. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2005 journal article

N-type electric conductivity of nitrogen-doped ultrananocrystalline diamond films

Physical Review. B, Condensed Matter and Materials Physics, 71(7).

By: Y. Dai, D. Dai, C. Yan, B. Huang & S. Han

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Size-dependent metal-nonmetal change of groups IB and IIB metal clusters

European Physical Journal. D, Atomic, Molecular and Optical Physics, 34(03-Jan), 105–107.

By: Y. Dai, D. Dai, B. Huang & C. Yan

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Understanding the color properties of (C5H9NH3)(2)CuBr4 in high magnetic fields

PHYSICAL REVIEW B, 71(17).

Source: Web Of Science
Added: August 6, 2018

2004 journal article

Classical spin and quantum-mechanical descriptions of geometric spin frustration

JOURNAL OF CHEMICAL PHYSICS, 121(2), 672–680.

By: D. Dai n & M. Whangbo n

TL;DR: Geometric spin frustration (GSF) in isolated plaquettes with local spin s, i.e., an equilateral-triangle spin trimer and a regular-tetrahedron spin tetramer was examined on the basis of classical spin and quantum-mechanical descriptions to clarify their differences and similarities. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2004 journal article

Investigation of the incommensurate and commensurate magnetic superstructures of LiCuVO4 and CuO on the basis of the isotropic spin exchange and classical spin approximations

INORGANIC CHEMISTRY, 43(13), 4026–4035.

By: D. Dai n, H. Koo n & M. Whangbo n

TL;DR: The incommensurate superstructure of CuO becomes commensurate by a slight change in one interchain spin exchange interaction, which is due probably to a slight structure change brought about by the temperature lowering. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2004 journal article

Mechanism of p-type-to-n-type conductivity conversion in boron-doped diamond

APPLIED PHYSICS LETTERS, 84(11), 1895–1897.

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2004 journal article

Spin dimer and classical spin analyses of the ordered magnetic structures of alkali iron pyrophosphates NaFeP2O7 and LiFeP2O7

Dalton Transactions (Cambridge, England : 2003), (19), 3019–3025.

By: M. Whangbo, D. Dai & H. Koo

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

A discussion on the apparently puzzling structural, electrical and magnetic properties of BaVS3

JOURNAL OF SOLID STATE CHEMISTRY, 175(2), 384–388.

By: M. Whangbo n, H. Koo n, D. Dai n & A. Villesuzanne*

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2003 journal article

Analysis of the spin exchange interactions of ferromagnetic CdVO3 in terms of first principles and qualitative electronic structure calculations

JOURNAL OF SOLID STATE CHEMISTRY, 175(2), 341–347.

By: D. Dai n, H. Koo n & M. Whangbo n

Source: Web Of Science
Added: August 6, 2018

2003 journal article

Interpretation of the magnetic structures of Cu2Te2O5X2 (X = Cl, Br) and Ca3.1Cu0.9RuO6 on the basis of electronic structure considerations: Cases for strong super-superexchange interactions involving Cu2+ ions

Inorganic Chemistry, 42(12), 3898–3906.

By: M. Whangbo, H. Koo, D. Dai & D. Jung

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Investigations of the oxidation states and spin distributions in Ca3Co2O6 and Ca3CoRhO6 by spin-polarized electronic band structure calculations

SOLID STATE COMMUNICATIONS, 125(7-8), 413–417.

By: M. Whangbo n, D. Dai n, H. Koo n & S. Jobic*

author keywords: magnetically ordered materials; electronic band structure; electronic states (localized)
Source: Web Of Science
Added: August 6, 2018

2003 journal article

Metal-ligand bonding and rutile- versus CdI2-type structural preference in platinum dioxide and titanium dioxide

JOURNAL OF SOLID STATE CHEMISTRY, 175(2), 353–358.

By: C. Soulard*, X. Rocquefelte*, S. Jobic*, D. Dai n, H. Koo n & M. Whangbo n

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2003 review

Spin exchange interactions and magnetic structures of extended magnetic solids with localized spins: theoretical descriptions on formal, quantitative and qualitative levels

[Review of ]. JOURNAL OF SOLID STATE CHEMISTRY, 176(2), 417–481.

By: M. Whangbo n, H. Koo n & D. Dai n

author keywords: magnetic solids; spin exchange interactions; magnetic structures
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2003 journal article

Spin exchange interactions of a spin dimer: Analysis of broken-symmetry spin states in terms of the eigenstates of Heisenberg and Ising spin Hamiltonians

JOURNAL OF CHEMICAL PHYSICS, 118(1), 29–39.

By: D. Dai n & M. Whangbo n

Source: Web Of Science
Added: August 6, 2018

2003 journal article

Study on n-type doping with phosphorous in diamond by means of density functional theory

Materials Science & Engineering. B, Solid-State Materials for Advanced Technology, 99(03-Jan), 531–535.

By: Y. Dai, S. Han, B. Huang & D. Dai

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Surface passivant effects on electronic states of the band edge in Si-nanocrystals

SOLID STATE COMMUNICATIONS, 126(3), 103–106.

author keywords: surface; Si nanocrystals; point defect
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2003 journal article

The role of dangling-bond, hydrogen and adsorbate in diamond surface conduction

DIAMOND AND RELATED MATERIALS, 12(1), 15–19.

By: Y. Dai*, B. Huang* & D. Dai n

author keywords: surface conduction; diamond defects; hydrogen
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2003 journal article

Trends in the structure and bonding in the layered platinum dioxide and dichalcogenides PtQ(2) (Q = O, S, Se, Te)

JOURNAL OF SOLID STATE CHEMISTRY, 173(1), 114–121.

By: D. Dai n, H. Koo n, M. Whangbo n, C. Soulard*, X. Rocquefelte* & S. Jobic*

author keywords: layered platinum dioxide; layered platinum dichalcogenides; structure and bonding; electronic band structures
Source: Web Of Science
Added: August 6, 2018

2002 journal article

Analysis of the electron localization, the anisotropy of electrical conductivity, the orbital ordering, and spin-exchange interactions in BaVS3 on the basis of first principles and semi-empirical electronic structure calculations

JOURNAL OF SOLID STATE CHEMISTRY, 165(2), 345–358.

By: M. Whangbo n, H. Koo n, D. Dai n & A. Villesuzanne*

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2002 journal article

Effect of metal-ligand bond lengths on superexchange interactions in Jahn-Teller d(4) ion systems: Spin dimer analysis of the magnetic structure of marokite CaMn2O4

INORGANIC CHEMISTRY, 41(21), 5575–5581.

By: M. Whangbo n, H. Koo n, D. Dai n & D. Jung*

TL;DR: This work correctly describes the magnetic structure of CaMn(2)O(4) observed from neutron powder diffraction measurements and shows that the antiferromagnetic interactions of the Mn-O-Mn paths depend primarily on the asymmetry and themn-O bond length of the μMn-O bridge length, but not on the 90 degree angle Mn- o-mn bond angle. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2001 journal article

Spin-Hamiltonian and density functional theory descriptions of spin exchange interactions

JOURNAL OF CHEMICAL PHYSICS, 114(7), 2887–2893.

By: D. Dai n & M. Whangbo n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2001 journal article

Study on multiphoton processes in intense laser fields using the quadratic anharmonic Lie algebraic hamiltonian of diatomic molecule

CHEMICAL PHYSICS, 271(1-2), 71–78.

By: Y. Dai, D. Dai* & S. Ding

author keywords: the quadratic anharmonic hamiltonian; multiphoton transition; averaged energy; long-time behaviors; laser phase
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

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