699 citations · 1.1k across the 15 of their papers we have counts for
15 papers
Partial Charge Transfer and Absence of Induced Magnetization in EuS(111)/BiSe Heterostructures
Damien Tristant, Ilya Vekhter, Vincent Meunier +1
Heterostructures made from topological and magnetic insulators promise to form excellent platforms for new electronic and spintronic functionalities mediated by interfacial effects…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Observation of sixfold degenerate fermions in PdSb
Xiàn Yáng, Tyler A. Cochran, Ramakanta Chapai +16
Three types of fermions have been extensively studied in topological quantum materials: Dirac, Weyl, and Majorana fermions. Beyond the fundamental fermions in high energy physics,…
Flat band magnetism and helical magnetic order in Ni-doped SrCoAs
Yu Li, Zhonghao Liu, Zhuang Xu +15
A series of Sr(CoNi)As single crystals was synthesized allowing a comprehensive phase diagram with respect to field, temperature, and chemical substitution to b…
Importance of van der Waals interactions for ab initio studies of topological insulators
K. Shirali, W. A. Shelton, I. Vekhter
We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators BiSe and BiTe using ab initio densit…
Fermions and bosons in nonsymmorphic PdSb2 with sixfold degeneracy
Ramakanta Chapai, Yating Jia, W. A. Shelton +6
PdSb2 is a candidate for hosting 6-fold-degenerate exotic fermions (beyond Dirac and Weyl fermions).The nontrivial band crossing protected by the nonsymmorphic symmetry plays a cru…
Anomalous Magnetic Behavior in Ba2CoO4 with Isolated CoO4 Tetrahedra
Qiang Zhang, Guixin Cao, Feng Ye +9
The dimensionality of the electronic and magnetic structure of a given material is generally predetermined by its crystal structure. Here, using elastic and inelastic neutron scatt…
Relative Cooling Power Enhancement by Tuning Magneto-structural Stability in Ni-Mn-In Heusler Alloys
Jing-Han Chen, Nickolaus M. Bruno, Zhenhua Ning +5
Off-stoichiometric NiMnIn Heusler alloys have drawn recent attention due to their large magnetocaloric entropy change associated with the first-order magneto-structural transit…
Nontrivial Berry phase in magnetic BaMnSb2 semimetal
Silu Huang, Jisun Kim, W. A. Shelton +2
The subject of topological materials has attracted immense attention in condensed-matter physics, because they host new quantum states of matter containing Dirac, Majorana, or Weyl…
Half-metallic ferromagnetism in SrRuO
Pablo Rivero, Vincent Meunier, William Shelton
The bilayered member of the Ruddesden-Popper family of ruthenates, SrRuO, has received an increasing attention due to its interesting properties and phases. By using fi…
Uniaxial pressure induced half-metallic ferromagnetic phase transition in LaMnO
Pablo Rivero, Vincent Meunier, William Shelton
We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-meta…
Electronic, structural, and magnetic properties of LaMnO phase transition at high temperature
Pablo Rivero, Vincent Meunier, William Shelton
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation gov…
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff +22
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dime…
A new class of organic molecular magnets
William A. Shelton, Edoardo Apra, Bobby G. Sumpter +4
Using detailed first principles calculations, we have found a new class of stable organic molecular magnets based on zwitterionic molecules possessing donor, bridge, and accept…
Calculation of electronic properties of amorphous alloys
J. C. Swihart, D. M. C. Nicholson, G. M. Stocks +3
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multi…