Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Coexistence of parabolic and linear band crossings and electron-doped spin-gapless properties in rhombohedral type YbBO3

(2020) Tie Yang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Rich topological nodal line bulk states together with drum-head-like surface states in NaAlGe with anti-PbFCl type structure

(2020) Xiaotian Wang et al.   Journal of Advanced Research

Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement

(2020) Prayoonsak Pluengphon et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Near-room-temperature superconductivity of Mg/Ca substituted metal hexahydride under pressure

(2020) Wiwittawin Sukmas et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

(2020) Komsilp Kotmool et al.   Journal of Physical Chemistry C

Superconductivity of superhydride CeH10 under high pressure

(2020) Prutthipong Tsuppayakorn-aek et al.   Materials Research Express

Route to high-T_{c} superconductivity of \hbox {BC}_7 via strong bonding of boron–carbon compound at high pressure

(2020) Prutthipong Tsuppayakorn-aek et al.   Scientific Reports

Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure

(2020) Prutthipong Tsuppayakorn-aek et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures

(2019) Maddury Somayazulu et al.   PHYSICAL REVIEW LETTERS

Unique Phase Diagram and Superconductivity of Calcium Hydrides at High Pressures

(2019) Ziji Shao et al.   INORGANIC CHEMISTRY

Superconductivity at 250 K in lanthanum hydride under high pressures

(2019) A. P. Drozdov et al.   NATURE

Emergence of topological electronic phases in elemental lithium under pressure

(2019) Stephanie A. Mack et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High-pressure lithium as an elemental topological semimetal

(2019) S. F. Elatresh et al.   PHYSICAL REVIEW MATERIALS

High-pressure phases induce H-vacancy diffusion kinetics in TM-doped MgH2: Ab initio study for hydrogen storage improvement

(2019) Prayoonsak Pluengphon et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Polyhydride CeH9 with an atomic-like hydrogen clathrate structure

(2019) Xin Li et al.   Nature Communications

Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice

(2019) Nilesh P. Salke et al.   Nature Communications

Novel topological nodal lines and exotic drum-head-like surface states in synthesized CsCl-type binary alloy TiOs

(2019) Xiaotian Wang et al.   Journal of Advanced Research

High Hydrides of Scandium under Pressure: Potential Superconductors

(2018) Xiaoqiu Ye et al.   Journal of Physical Chemistry C

Nonmetallic FeH6 under High Pressure

(2018) Shoutao Zhang et al.   Journal of Physical Chemistry C

Structural prediction of host-guest structure in lithium at high pressure

(2018) Prutthipong Tsuppayakorn-aek et al.   Scientific Reports

The ideal commensurate value of Sc and the superconducting phase under high pressure

(2018) Prutthipong Tsuppayakorn-aek et al.   JOURNAL OF APPLIED PHYSICS

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity

(2017) Feng Peng et al.   PHYSICAL REVIEW LETTERS

Formation of novel transition metal hydride complexes with ninefold hydrogen coordination

(2017) Shigeyuki Takagi et al.   Scientific Reports

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Stability and properties of the Ru–H system at high pressure

(2016) Yunxian Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metallization and Superconductivity in the Hydrogen-Rich Ionic Salt BaReH9

(2015) Takaki Muramatsu et al.   Journal of Physical Chemistry C

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical Study

(2014) A. L. J. Pereira et al.   Journal of Physical Chemistry C

Transition metal doping of Mg2FeH6 – a DFT insight into synthesis and electronic structure

(2014) Katarina Batalović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural stability and thermodynamics of CrN magnetic phases fromab initiocalculations and experiment

(2014) Liangcai Zhou et al.   PHYSICAL REVIEW B

Identification of a spin-coupled Mo(iii) in the nitrogenase iron–molybdenum cofactor

(2014) Ragnar Bjornsson et al.   Chemical Science

Ferromagnetism and Fermi surface transition in the periodic Anderson model: Second-order phase transition without symmetry breaking

(2013) Katsunori Kubo   PHYSICAL REVIEW B

Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations

(2011) Patrick H.-L. Sit et al.   INORGANIC CHEMISTRY

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method

(2011) Ming-Feng Tian et al.   PHYSICAL REVIEW B

Electronic properties and quantum transport in Graphene-based nanostructures

(2009) S. M.-M. Dubois et al.   EUROPEAN PHYSICAL JOURNAL B

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY