@article {1368,
	title = {PSEUDOPOTENTIAL PLANE-WAVE CALCULATION OF THE STRUCTURAL-PROPERTIES OF YTTRIUM},
	journal = {Physical Review B},
	volume = {44},
	number = {18},
	year = {1991},
	note = {<p>ISI Document Delivery No.: GP268Times Cited: 12Cited Reference Count: 22Cited References:      LAASONEN K, 1991, PHYS REV B, V43, P6796, DOI 10.1103/PhysRevB.43.6796     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     RAPPE AM, 1990, PHYS REV B, V41, P1227, DOI 10.1103/PhysRevB.41.1227     MIN BJ, 1989, PHYS REV B, V40, P7532, DOI 10.1103/PhysRevB.40.7532     PICKETT WE, 1989, COMPUT PHYS REP, V9, P115, DOI 10.1016/0167-7977(89)90002-6     LU ZW, 1987, PHYS REV B, V36, P7335, DOI 10.1103/PhysRevB.36.7335     KANG MH, 1987, PHYS REV B, V35, P5457, DOI 10.1103/PhysRevB.35.5457     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     CHOU MY, 1983, PHYS REV B, V28, P4179, DOI 10.1103/PhysRevB.28.4179     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     BACHELET GB, 1982, PHYS REV B, V25, P2103, DOI 10.1103/PhysRevB.25.2103     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     KLEINMAN L, 1980, PHYS REV B, V21, P2630, DOI 10.1103/PhysRevB.21.2630     LOUIE SG, 1979, PHYS REV B, V19, P1774, DOI 10.1103/PhysRevB.19.1774     BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR     CARTER WJ, 1975, J PHYS CHEM SOLIDS, V36, P741, DOI 10.1016/0022-3697(75)90097-9     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     GSCHNEIDNER KA, 1964, SOLID STATE PHYS, V16, P292     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002WANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Nov},
	pages = {10339-10342},
	type = {Note},
	abstract = {<p>The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a "soft" pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30-40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4p orbital included as a valence state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.</p>
},
	keywords = {FORMALISM, STATE},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:A1991GP26800062},
	author = {Wang, Y. and Chou, M. Y.}
}
