Role of Dynamical Instability in theAb InitioPhase Diagram of Calcium

Hybrid functional study rationalizes the simple cubic phase of calcium at high pressures

(2012) Hanyu Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Large amplitude fluxional behaviour of elemental calcium under high pressure

(2012) J. S. Tse et al.   Scientific Reports

Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics

(2011) P. Souvatzis et al.   EPL

Superconducting state of Ca-VII below a critical temperature of 29 K at a pressure of 216 GPa

(2011) Masafumi Sakata et al.   PHYSICAL REVIEW B

Anharmonic Stabilization of the High-Pressure Simple Cubic Phase of Calcium

(2011) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Ca-VI: A high-pressure phase of calcium above 158 GPa

(2010) Yuki Nakamoto et al.   PHYSICAL REVIEW B

High-pressure phases of calcium: Prediction of phase VI and upper-pressure phases from first principles

(2010) Takahiro Ishikawa et al.   PHYSICAL REVIEW B

Stability of simple cubic calcium at high pressure: A first-principles study

(2010) Yansun Yao et al.   PHYSICAL REVIEW B

High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach

(2010) A. M. Teweldeberhan et al.   PHYSICAL REVIEW LETTERS

Distortions and stabilization of simple-cubic calcium at high pressure and low temperature

(2010) W. L. Mao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exotic behavior and crystal structures of calcium under pressure

(2010) Artem R. Oganov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Direct observation of a pressure-induced metal-to-semiconductor transition in lithium

(2009) Takahiro Matsuoka et al.   NATURE

Transparent dense sodium

(2009) Yanming Ma et al.   NATURE

Experimental confirmation of the stability and chemical bonding analysis of the high-pressure phases Ca-I, II, and III at pressures up to 52 GPa

(2009) Q. F. Gu et al.   PHYSICAL REVIEW B

Competing phases, strong electron-phonon interaction, and superconductivity in elemental calcium under high pressure

(2009) Z. P. Yin et al.   PHYSICAL REVIEW B

Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure

(2009) Yansun Yao et al.   PHYSICAL REVIEW LETTERS

The self-consistent ab initio lattice dynamical method

(2008) P. Souvatzis et al.   COMPUTATIONAL MATERIALS SCIENCE

Fermi surface nesting and phonon instabilities in simple cubic calcium

(2008) Ion Errea et al.   HIGH PRESSURE RESEARCH

Structures and superconducting properties of the high-pressure IV and V phases of calcium from first principles

(2008) Yansun Yao et al.   PHYSICAL REVIEW B

Theoretical study of the structure of calcium in phases IV and V viaab initiometadynamics simulation

(2008) Takahiro Ishikawa et al.   PHYSICAL REVIEW B

High-pressure phases of calcium and their finite-temperature phase boundaries

(2008) A. M. Teweldeberhan et al.   PHYSICAL REVIEW B

Crystal Structures of Calcium IV and V under High Pressure

(2008) Hiroshi Fujihisa et al.   PHYSICAL REVIEW LETTERS

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS

Prediction of incommensurate crystal structure in Ca at high pressure

(2008) S. Arapan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electronic structures, lattice dynamics, and electron–phonon coupling of simple cubic Ca under pressure

(2008) Guoying Gao et al.   SOLID STATE COMMUNICATIONS